[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate

C44H53N3O8S2 — CID 58587587

IUPAC[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C44H53N3O8S2/c1-28-29(2)39-34(18-21-43(6,55-39)27-53-33-16-14-31(15-17-33)22-35-40(50)45-41(51)56-35)30(3)38(28)54-37(49)24-44(19-10-11-20-44)23-36(48)47(26-42(4,5)57-46-52)25-32-12-8-7-9-13-32/h7-9,12-17,35H,10-11,18-27H2,1-6H3,(H,45,50,51)
InChIKeyVQDLQESHPIJEKP-UHFFFAOYSA-N
MW816.06 g/mol
LogP9.14
Rot. Bonds16

About [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate

[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate (PubChem CID 58587587) has the molecular formula C44H53N3O8S2 and a molecular weight of 816.06 g/mol. Its IUPAC name is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

Compound Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate
PubChem CID58587587
Molecular FormulaC44H53N3O8S2
Molecular Weight816.06 g/mol
Exact Mass815.33
IUPAC Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C44H53N3O8S2/c1-28-29(2)39-34(18-21-43(6,55-39)27-53-33-16-14-31(15-17-33)22-35-40(50)45-41(51)56-35)30(3)38(28)54-37(49)24-44(19-10-11-20-44)23-36(48)47(26-42(4,5)57-46-52)25-32-12-8-7-9-13-32/h7-9,12-17,35H,10-11,18-27H2,1-6H3,(H,45,50,51)
InChIKeyVQDLQESHPIJEKP-UHFFFAOYSA-N
XLogP9.14
TPSA140.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate with MolForge

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Related Compounds

CID 20701500
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CID 22440127
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CID 58587590
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CID 87875370
CID 87875370
CID 87875377
CID 87875377
CID 87985466
CID 87985466
CID 87985515
CID 87985515
CID 90839394
CID 90839394
CID 91262639
CID 91262639
CID 21859483
CID 21859483
CID 58587591
CID 58587591

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate?
The IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate (CID 58587587) is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate.
What is the SMILES notation for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate?
The canonical SMILES for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate is Cc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2.
What is the InChIKey of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate?
The InChIKey is VQDLQESHPIJEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O8S2/c1-28-29(2)39-34(18-21-43(6,55-39)27-53-33-16-14-31(15-17-33)22-35-40(50)45-41(51)56-35)30(3)38(28)54-37(49)24-44(19-10-11-20-44)23-36(48)47(26-42(4,5)57-46-52)25-32-12-8-7-9-13-32/h7-9,12-17,35H,10-11,18-27H2,1-6H3,(H,45,50,51).
What are the key properties of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate?
[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 816.06 g/mol, XLogP of 9.14, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 58587587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).