5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C104H121F3N4O9S8 — CID 162027313

IUPAC5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1c(F)cc(CC2SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.COc1c(F)cc(CC2SC(=S)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.COc1cc(CC2SC(=S)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC.Cc1cc2c(cc1-c1cc(CC3SC(=S)NC3=O)ccc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H33NO3S2.C26H29F2NO2S2.C26H30FNO2S2.C25H29NO2S2/c1-15-10-19-20(27(4,5)9-8-26(19,2)3)14-17(15)18-11-16(12-21(30-6)23(18)31-7)13-22-24(29)28-25(32)33-22;1-13-9-16-17(26(4,5)8-7-25(16,2)3)12-15(13)20-21(28)14(10-18(27)22(20)31-6)11-19-23(30)29-24(32)33-19;1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)30-6)12-21-23(29)28-24(31)32-21;1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)27)12-21-22(28)26-23(29)30-21/h10-12,14,22H,8-9,13H2,1-7H3,(H,28,29,32);9-10,12,19H,7-8,11H2,1-6H3,(H,29,30,32);9-11,13,21H,7-8,12H2,1-6H3,(H,28,29,31);6-7,10-11,13,21,27H,8-9,12H2,1-5H3,(H,26,28,29)
InChIKeyYVOAJPHMDIKXOK-UHFFFAOYSA-N
MW1884.66 g/mol
LogP24.44
Rot. Bonds16

About 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 162027313) has the molecular formula C104H121F3N4O9S8 and a molecular weight of 1884.66 g/mol. Its IUPAC name is 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID162027313
Molecular FormulaC104H121F3N4O9S8
Molecular Weight1884.66 g/mol
Exact Mass1882.69
IUPAC Name5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1c(F)cc(CC2SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.COc1c(F)cc(CC2SC(=S)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.COc1cc(CC2SC(=S)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC.Cc1cc2c(cc1-c1cc(CC3SC(=S)NC3=O)ccc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H33NO3S2.C26H29F2NO2S2.C26H30FNO2S2.C25H29NO2S2/c1-15-10-19-20(27(4,5)9-8-26(19,2)3)14-17(15)18-11-16(12-21(30-6)23(18)31-7)13-22-24(29)28-25(32)33-22;1-13-9-16-17(26(4,5)8-7-25(16,2)3)12-15(13)20-21(28)14(10-18(27)22(20)31-6)11-19-23(30)29-24(32)33-19;1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)30-6)12-21-23(29)28-24(31)32-21;1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)27)12-21-22(28)26-23(29)30-21/h10-12,14,22H,8-9,13H2,1-7H3,(H,28,29,32);9-10,12,19H,7-8,11H2,1-6H3,(H,29,30,32);9-11,13,21H,7-8,12H2,1-6H3,(H,28,29,31);6-7,10-11,13,21,27H,8-9,12H2,1-5H3,(H,26,28,29)
InChIKeyYVOAJPHMDIKXOK-UHFFFAOYSA-N
XLogP24.44
TPSA173.55 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001884.66
LogP ≤ 524.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 162027313) is 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1c(F)cc(CC2SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.COc1c(F)cc(CC2SC(=S)NC2=O)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.COc1cc(CC2SC(=S)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC.Cc1cc2c(cc1-c1cc(CC3SC(=S)NC3=O)ccc1O)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YVOAJPHMDIKXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3S2.C26H29F2NO2S2.C26H30FNO2S2.C25H29NO2S2/c1-15-10-19-20(27(4,5)9-8-26(19,2)3)14-17(15)18-11-16(12-21(30-6)23(18)31-7)13-22-24(29)28-25(32)33-22;1-13-9-16-17(26(4,5)8-7-25(16,2)3)12-15(13)20-21(28)14(10-18(27)22(20)31-6)11-19-23(30)29-24(32)33-19;1-14-9-18-19(26(4,5)8-7-25(18,2)3)13-16(14)17-10-15(11-20(27)22(17)30-6)12-21-23(29)28-24(31)32-21;1-14-10-18-19(25(4,5)9-8-24(18,2)3)13-16(14)17-11-15(6-7-20(17)27)12-21-22(28)26-23(29)30-21/h10-12,14,22H,8-9,13H2,1-7H3,(H,28,29,32);9-10,12,19H,7-8,11H2,1-6H3,(H,29,30,32);9-11,13,21H,7-8,12H2,1-6H3,(H,28,29,31);6-7,10-11,13,21,27H,8-9,12H2,1-5H3,(H,26,28,29).
What are the key properties of 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1884.66 g/mol, XLogP of 24.44, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[3-fluoro-4-methoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 162027313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).