2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one

C27H31NOS2 — CID 91481570

IUPAC2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCC1(C)CCC(C)(C)c2cc(C(C)(C)c3ccc(C=C4SC(=S)NC4=O)cc3)ccc21
InChIInChI=1S/C27H31NOS2/c1-25(2)13-14-26(3,4)21-16-19(11-12-20(21)25)27(5,6)18-9-7-17(8-10-18)15-22-23(29)28-24(30)31-22/h7-12,15-16H,13-14H2,1-6H3,(H,28,29,30)
InChIKeyNNGQHUIMLBIJTD-UHFFFAOYSA-N
MW449.69 g/mol
LogP6.85
Rot. Bonds3

About 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one

2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 91481570) has the molecular formula C27H31NOS2 and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID91481570
Molecular FormulaC27H31NOS2
Molecular Weight449.69 g/mol
Exact Mass449.18
IUPAC Name2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCC1(C)CCC(C)(C)c2cc(C(C)(C)c3ccc(C=C4SC(=S)NC4=O)cc3)ccc21
InChIInChI=1S/C27H31NOS2/c1-25(2)13-14-26(3,4)21-16-19(11-12-20(21)25)27(5,6)18-9-7-17(8-10-18)15-22-23(29)28-24(30)31-22/h7-12,15-16H,13-14H2,1-6H3,(H,28,29,30)
InChIKeyNNGQHUIMLBIJTD-UHFFFAOYSA-N
XLogP6.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10296563
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
5-[[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5036953
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74062717
(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94654619
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870353

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 91481570) is 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one is CC1(C)CCC(C)(C)c2cc(C(C)(C)c3ccc(C=C4SC(=S)NC4=O)cc3)ccc21.
What is the InChIKey of 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NNGQHUIMLBIJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NOS2/c1-25(2)13-14-26(3,4)21-16-19(11-12-20(21)25)27(5,6)18-9-7-17(8-10-18)15-22-23(29)28-24(30)31-22/h7-12,15-16H,13-14H2,1-6H3,(H,28,29,30).
What are the key properties of 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one?
2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 449.69 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 91481570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).