(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C20H18ClN3O3S — CID 89397172

IUPAC(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1csc(Nc2ccccc2Cl)n1
InChIInChI=1S/C20H18ClN3O3S/c1-12-6-2-3-7-13(12)16(10-18(25)26)22-19(27)17-11-28-20(24-17)23-15-9-5-4-8-14(15)21/h2-9,11,16H,10H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyAXNWDEUTZCUVRB-INIZCTEOSA-N
MW415.90 g/mol
LogP4.79
Rot. Bonds7

About (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 89397172) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID89397172
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1csc(Nc2ccccc2Cl)n1
InChIInChI=1S/C20H18ClN3O3S/c1-12-6-2-3-7-13(12)16(10-18(25)26)22-19(27)17-11-28-20(24-17)23-15-9-5-4-8-14(15)21/h2-9,11,16H,10H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyAXNWDEUTZCUVRB-INIZCTEOSA-N
XLogP4.79
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
N-(2-anilino-2-oxoethyl)-2-(2-chloroanilino)-1,3-thiazole-4-carboxamide
CID 42813501
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
2-(2-methylanilino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3546065
3-[[2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71239889
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 71239743
3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 72661502
2-(2-chloroanilino)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 42813509
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2-(2-chloroanilino)-1,3-thiazole-4-carboxamide
CID 83279349
(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate
CID 119818340
3-(2-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 90093433

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 89397172) is (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1csc(Nc2ccccc2Cl)n1.
What is the InChIKey of (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is AXNWDEUTZCUVRB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-12-6-2-3-7-13(12)16(10-18(25)26)22-19(27)17-11-28-20(24-17)23-15-9-5-4-8-14(15)21/h2-9,11,16H,10H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 415.90 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 89397172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).