4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide

C27H27ClN2O4S — CID 92676898

IUPAC4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1OC
InChIInChI=1S/C27H27ClN2O4S/c1-29(15-19-6-13-23(33-2)24(14-19)34-3)26(32)20-7-9-21(10-8-20)27-30(25(31)17-35-27)16-18-4-11-22(28)12-5-18/h4-14,27H,15-17H2,1-3H3/t27-/m0/s1
InChIKeyYXJAYXQHSBHJAO-MHZLTWQESA-N
MW511.04 g/mol
LogP5.40
Rot. Bonds8

About 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide

4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide (PubChem CID 92676898) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
PubChem CID92676898
Molecular FormulaC27H27ClN2O4S
Molecular Weight511.04 g/mol
Exact Mass510.14
IUPAC Name4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1OC
InChIInChI=1S/C27H27ClN2O4S/c1-29(15-19-6-13-23(33-2)24(14-19)34-3)26(32)20-7-9-21(10-8-20)27-30(25(31)17-35-27)16-18-4-11-22(28)12-5-18/h4-14,27H,15-17H2,1-3H3/t27-/m0/s1
InChIKeyYXJAYXQHSBHJAO-MHZLTWQESA-N
XLogP5.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 46772568
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210
4-[3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 132611212
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 43910156
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 40840189
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 126415978
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 10424874
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 32762574
4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100566632
(2S)-3-benzyl-2-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 674166
3-[(2,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3388079
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 133244543

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide (CID 92676898) is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide is COc1ccc(CN(C)C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1OC.
What is the InChIKey of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide?
The InChIKey is YXJAYXQHSBHJAO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-29(15-19-6-13-23(33-2)24(14-19)34-3)26(32)20-7-9-21(10-8-20)27-30(25(31)17-35-27)16-18-4-11-22(28)12-5-18/h4-14,27H,15-17H2,1-3H3/t27-/m0/s1.
What are the key properties of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide?
4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide has a molecular weight of 511.04 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 92676898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).