(2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide

C26H26ClN3O2S — CID 92703684

IUPAC(2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide
SMILESCc1ccc(NC(=O)N2[C@@H](C(=O)NCc3ccc(Cl)cc3)CS[C@H]2c2ccccc2)cc1C
InChIInChI=1S/C26H26ClN3O2S/c1-17-8-13-22(14-18(17)2)29-26(32)30-23(16-33-25(30)20-6-4-3-5-7-20)24(31)28-15-19-9-11-21(27)12-10-19/h3-14,23,25H,15-16H2,1-2H3,(H,28,31)(H,29,32)/t23-,25+/m1/s1
InChIKeyTVLGXNBEDDOMMH-NOZRDPDXSA-N
MW480.03 g/mol
LogP5.92
Rot. Bonds5

About (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide

(2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide (PubChem CID 92703684) has the molecular formula C26H26ClN3O2S and a molecular weight of 480.03 g/mol. Its IUPAC name is (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide
PubChem CID92703684
Molecular FormulaC26H26ClN3O2S
Molecular Weight480.03 g/mol
Exact Mass479.14
IUPAC Name(2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide
SMILESCc1ccc(NC(=O)N2[C@@H](C(=O)NCc3ccc(Cl)cc3)CS[C@H]2c2ccccc2)cc1C
InChIInChI=1S/C26H26ClN3O2S/c1-17-8-13-22(14-18(17)2)29-26(32)30-23(16-33-25(30)20-6-4-3-5-7-20)24(31)28-15-19-9-11-21(27)12-10-19/h3-14,23,25H,15-16H2,1-2H3,(H,28,31)(H,29,32)/t23-,25+/m1/s1
InChIKeyTVLGXNBEDDOMMH-NOZRDPDXSA-N
XLogP5.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-N-[(4-chlorophenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide
CID 92703689
(2R,4S)-4-N-[(4-ethylphenyl)methyl]-3-N-(2-methoxyphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide
CID 92701472
3-N-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-4-N-propan-2-yl-1,3-thiazolidine-3,4-dicarboxamide
CID 6623830
3-benzoyl-N-(3,4-dimethylphenyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 3335889
(2R,4S)-3-acetyl-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 7323795
(2S,4R)-3-acetyl-2-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 7323796
3-butanoyl-N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 4272660
(2S,4S)-3-(3,5-dimethoxybenzoyl)-N-[(4-fluorophenyl)methyl]-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 93097559
N-benzyl-3-(2-chlorobenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 42748496
tert-butyl (2S,4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carboxylate
CID 41244925
(2R,4R)-3-acetyl-2-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 7323787
benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806511

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide?
The IUPAC name of (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide (CID 92703684) is (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide?
The canonical SMILES for (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide is Cc1ccc(NC(=O)N2[C@@H](C(=O)NCc3ccc(Cl)cc3)CS[C@H]2c2ccccc2)cc1C.
What is the InChIKey of (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide?
The InChIKey is TVLGXNBEDDOMMH-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H26ClN3O2S/c1-17-8-13-22(14-18(17)2)29-26(32)30-23(16-33-25(30)20-6-4-3-5-7-20)24(31)28-15-19-9-11-21(27)12-10-19/h3-14,23,25H,15-16H2,1-2H3,(H,28,31)(H,29,32)/t23-,25+/m1/s1.
What are the key properties of (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide?
(2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide has a molecular weight of 480.03 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-N-[(4-chlorophenyl)methyl]-3-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazolidine-3,4-dicarboxamide is sourced from PubChem (CID 92703684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).