(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate

C19H24NO5S- — CID 7430050

IUPAC(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCOc1ccc([C@@H]2SC[C@H](C(=O)[O-])N2C(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C19H25NO5S/c1-24-15-9-8-13(10-16(15)25-2)18-20(14(11-26-18)19(22)23)17(21)12-6-4-3-5-7-12/h8-10,12,14,18H,3-7,11H2,1-2H3,(H,22,23)/p-1/t14-,18+/m1/s1
InChIKeyRBFFNHSSWOEOKY-KDOFPFPSSA-M
MW378.47 g/mol
LogP1.98
Rot. Bonds5

About (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate

(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 7430050) has the molecular formula C19H24NO5S- and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID7430050
Molecular FormulaC19H24NO5S-
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCOc1ccc([C@@H]2SC[C@H](C(=O)[O-])N2C(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C19H25NO5S/c1-24-15-9-8-13(10-16(15)25-2)18-20(14(11-26-18)19(22)23)17(21)12-6-4-3-5-7-12/h8-10,12,14,18H,3-7,11H2,1-2H3,(H,22,23)/p-1/t14-,18+/m1/s1
InChIKeyRBFFNHSSWOEOKY-KDOFPFPSSA-M
XLogP1.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(cyclobutanecarbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729298
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
methyl 3-(cyclobutanecarbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729218
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
propyl 3-(cyclohexanecarbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 3401669
(2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 7271182
2-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728562
N-butyl-2-(3,4-dimethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 5002325
3-acetyl-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42744705
propyl 2-(4-tert-butylphenyl)-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729528
ethyl 1-[2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42748769
2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748773

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate (CID 7430050) is (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate is COc1ccc([C@@H]2SC[C@H](C(=O)[O-])N2C(=O)C2CCCCC2)cc1OC.
What is the InChIKey of (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is RBFFNHSSWOEOKY-KDOFPFPSSA-M. The full InChI is InChI=1S/C19H25NO5S/c1-24-15-9-8-13(10-16(15)25-2)18-20(14(11-26-18)19(22)23)17(21)12-6-4-3-5-7-12/h8-10,12,14,18H,3-7,11H2,1-2H3,(H,22,23)/p-1/t14-,18+/m1/s1.
What are the key properties of (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate?
(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7430050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).