2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid

C19H20ClNO4S — CID 4224474

IUPAC2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H20ClNO4S/c1-24-16-7-6-12(8-17(16)25-2)10-21-15(19(22)23)11-26-18(21)13-4-3-5-14(20)9-13/h3-9,15,18H,10-11H2,1-2H3,(H,22,23)
InChIKeyPQYFWQGVNRPIPM-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.06
Rot. Bonds6

About 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid

2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 4224474) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID4224474
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H20ClNO4S/c1-24-16-7-6-12(8-17(16)25-2)10-21-15(19(22)23)11-26-18(21)13-4-3-5-14(20)9-13/h3-9,15,18H,10-11H2,1-2H3,(H,22,23)
InChIKeyPQYFWQGVNRPIPM-UHFFFAOYSA-N
XLogP4.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 3999349
2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 4308785
2-(3-chlorophenyl)-3-[(2,3-dichlorophenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 3572049
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782
2-(3-chlorophenyl)-3-[[4-(diethylamino)-2-hydroxyphenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 3402617
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520
(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid
CID 167796195
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 3627217
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid (CID 4224474) is 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc1OC.
What is the InChIKey of 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PQYFWQGVNRPIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-24-16-7-6-12(8-17(16)25-2)10-21-15(19(22)23)11-26-18(21)13-4-3-5-14(20)9-13/h3-9,15,18H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 393.89 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 4224474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).