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

C18H18ClNO3S — CID 3999349

IUPAC2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H18ClNO3S/c1-23-15-7-5-12(6-8-15)10-20-16(18(21)22)11-24-17(20)13-3-2-4-14(19)9-13/h2-9,16-17H,10-11H2,1H3,(H,21,22)
InChIKeyVVRIEWUKYYGTCH-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.05
Rot. Bonds5

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

2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3999349) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3999349
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H18ClNO3S/c1-23-15-7-5-12(6-8-15)10-20-16(18(21)22)11-24-17(20)13-3-2-4-14(19)9-13/h2-9,16-17H,10-11H2,1H3,(H,21,22)
InChIKeyVVRIEWUKYYGTCH-UHFFFAOYSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid (CID 3999349) is 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc(CN2C(C(=O)O)CSC2c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VVRIEWUKYYGTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-23-15-7-5-12(6-8-15)10-20-16(18(21)22)11-24-17(20)13-3-2-4-14(19)9-13/h2-9,16-17H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid?
2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 363.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3999349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).