(4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide

C18H21N3O2S2 — CID 46390001

IUPAC(4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccc(CC(=O)N2CSC[C@@H]2C(=O)NCCc2cscn2)cc1
InChIInChI=1S/C18H21N3O2S2/c1-13-2-4-14(5-3-13)8-17(22)21-12-25-10-16(21)18(23)19-7-6-15-9-24-11-20-15/h2-5,9,11,16H,6-8,10,12H2,1H3,(H,19,23)/t16-/m1/s1
InChIKeyPEGOCBYIQVKSEB-MRXNPFEDSA-N
MW375.52 g/mol
LogP2.25
Rot. Bonds6

About (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 46390001) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID46390001
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name(4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccc(CC(=O)N2CSC[C@@H]2C(=O)NCCc2cscn2)cc1
InChIInChI=1S/C18H21N3O2S2/c1-13-2-4-14(5-3-13)8-17(22)21-12-25-10-16(21)18(23)19-7-6-15-9-24-11-20-15/h2-5,9,11,16H,6-8,10,12H2,1H3,(H,19,23)/t16-/m1/s1
InChIKeyPEGOCBYIQVKSEB-MRXNPFEDSA-N
XLogP2.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide (CID 46390001) is (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide is Cc1ccc(CC(=O)N2CSC[C@@H]2C(=O)NCCc2cscn2)cc1.
What is the InChIKey of (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is PEGOCBYIQVKSEB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-13-2-4-14(5-3-13)8-17(22)21-12-25-10-16(21)18(23)19-7-6-15-9-24-11-20-15/h2-5,9,11,16H,6-8,10,12H2,1H3,(H,19,23)/t16-/m1/s1.
What are the key properties of (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-(4-methylphenyl)acetyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 46390001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).