(4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide

C22H23N3O4S3 — CID 50831281

IUPAC(4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H23N3O4S3/c1-29-18-7-9-19(10-8-18)32(27,28)25-15-30-14-20(25)21(26)23-12-11-17-13-31-22(24-17)16-5-3-2-4-6-16/h2-10,13,20H,11-12,14-15H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyJGNHCBBCSVEJQS-HXUWFJFHSA-N
MW489.64 g/mol
LogP3.24
Rot. Bonds8

About (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 50831281) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID50831281
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC Name(4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H23N3O4S3/c1-29-18-7-9-19(10-8-18)32(27,28)25-15-30-14-20(25)21(26)23-12-11-17-13-31-22(24-17)16-5-3-2-4-6-16/h2-10,13,20H,11-12,14-15H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyJGNHCBBCSVEJQS-HXUWFJFHSA-N
XLogP3.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide (CID 50831281) is (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is JGNHCBBCSVEJQS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-29-18-7-9-19(10-8-18)32(27,28)25-15-30-14-20(25)21(26)23-12-11-17-13-31-22(24-17)16-5-3-2-4-6-16/h2-10,13,20H,11-12,14-15H2,1H3,(H,23,26)/t20-/m1/s1.
What are the key properties of (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-methoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 50831281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).