(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C18H18N2O4S3 — CID 16565652

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2csc(-c3ccsc3)n2)cc1
InChIInChI=1S/C18H18N2O4S3/c1-12-3-5-16(6-4-12)27(22,23)20-13(2)18(21)24-9-15-11-26-17(19-15)14-7-8-25-10-14/h3-8,10-11,13,20H,9H2,1-2H3/t13-/m0/s1
InChIKeyFICVDMRKANUKPC-ZDUSSCGKSA-N
MW422.55 g/mol
LogP3.59
Rot. Bonds7

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 16565652) has the molecular formula C18H18N2O4S3 and a molecular weight of 422.55 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID16565652
Molecular FormulaC18H18N2O4S3
Molecular Weight422.55 g/mol
Exact Mass422.04
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2csc(-c3ccsc3)n2)cc1
InChIInChI=1S/C18H18N2O4S3/c1-12-3-5-16(6-4-12)27(22,23)20-13(2)18(21)24-9-15-11-26-17(19-15)14-7-8-25-10-14/h3-8,10-11,13,20H,9H2,1-2H3/t13-/m0/s1
InChIKeyFICVDMRKANUKPC-ZDUSSCGKSA-N
XLogP3.59
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8892732
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 87040272
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 30811015
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2090290
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
CID 18203452
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129993
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572716
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 32843044
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8972341
(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 86877086
N-methoxy-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 51279391

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 16565652) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2csc(-c3ccsc3)n2)cc1.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is FICVDMRKANUKPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O4S3/c1-12-3-5-16(6-4-12)27(22,23)20-13(2)18(21)24-9-15-11-26-17(19-15)14-7-8-25-10-14/h3-8,10-11,13,20H,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 422.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16565652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).