2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid

C15H15ClN2O3S — CID 9158127

IUPAC2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)c1nc(CC(=O)O)cs1
InChIInChI=1S/C15H15ClN2O3S/c1-8-11(16)4-3-5-12(8)18-14(21)9(2)15-17-10(7-22-15)6-13(19)20/h3-5,7,9H,6H2,1-2H3,(H,18,21)(H,19,20)/t9-/m1/s1
InChIKeyMMCDHFKQOKZRFF-SECBINFHSA-N
MW338.82 g/mol
LogP3.47
Rot. Bonds5

About 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 9158127) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID9158127
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)c1nc(CC(=O)O)cs1
InChIInChI=1S/C15H15ClN2O3S/c1-8-11(16)4-3-5-12(8)18-14(21)9(2)15-17-10(7-22-15)6-13(19)20/h3-5,7,9H,6H2,1-2H3,(H,18,21)(H,19,20)/t9-/m1/s1
InChIKeyMMCDHFKQOKZRFF-SECBINFHSA-N
XLogP3.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[1-(2-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 16642297
2-[2-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158193
2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158224
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 166249386
2-[2-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate
CID 9158227
2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate
CID 9158338
N-(3-chloro-4-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 82155229
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide
CID 82120222
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19533587

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid (CID 9158127) is 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid is Cc1c(Cl)cccc1NC(=O)[C@@H](C)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MMCDHFKQOKZRFF-SECBINFHSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-8-11(16)4-3-5-12(8)18-14(21)9(2)15-17-10(7-22-15)6-13(19)20/h3-5,7,9H,6H2,1-2H3,(H,18,21)(H,19,20)/t9-/m1/s1.
What are the key properties of 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 338.82 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 9158127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).