(4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide

C20H19N3O2S3 — CID 20973635

IUPAC(4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1C(=O)N1CSC[C@@H]1C(=O)NCc1csc(-c2cccs2)n1
InChIInChI=1S/C20H19N3O2S3/c1-13-5-2-3-6-15(13)20(25)23-12-26-11-16(23)18(24)21-9-14-10-28-19(22-14)17-7-4-8-27-17/h2-8,10,16H,9,11-12H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyYXIKGUJOOQHTHP-MRXNPFEDSA-N
MW429.59 g/mol
LogP4.01
Rot. Bonds5

About (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 20973635) has the molecular formula C20H19N3O2S3 and a molecular weight of 429.59 g/mol. Its IUPAC name is (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID20973635
Molecular FormulaC20H19N3O2S3
Molecular Weight429.59 g/mol
Exact Mass429.06
IUPAC Name(4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1C(=O)N1CSC[C@@H]1C(=O)NCc1csc(-c2cccs2)n1
InChIInChI=1S/C20H19N3O2S3/c1-13-5-2-3-6-15(13)20(25)23-12-26-11-16(23)18(24)21-9-14-10-28-19(22-14)17-7-4-8-27-17/h2-8,10,16H,9,11-12H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyYXIKGUJOOQHTHP-MRXNPFEDSA-N
XLogP4.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide (CID 20973635) is (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1C(=O)N1CSC[C@@H]1C(=O)NCc1csc(-c2cccs2)n1.
What is the InChIKey of (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is YXIKGUJOOQHTHP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19N3O2S3/c1-13-5-2-3-6-15(13)20(25)23-12-26-11-16(23)18(24)21-9-14-10-28-19(22-14)17-7-4-8-27-17/h2-8,10,16H,9,11-12H2,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-methylbenzoyl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 20973635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).