2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C14H11Cl2N2O3S- — CID 9158713

IUPAC2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc([C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)sc1C(=O)[O-]
InChIInChI=1S/C14H12Cl2N2O3S/c1-6(13-17-7(2)11(22-13)14(20)21)12(19)18-10-5-8(15)3-4-9(10)16/h3-6H,1-2H3,(H,18,19)(H,20,21)/p-1/t6-/m0/s1
InChIKeyWFDFWPOTSJWAQO-LURJTMIESA-M
MW358.23 g/mol
LogP2.86
Rot. Bonds4

About 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 9158713) has the molecular formula C14H11Cl2N2O3S- and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID9158713
Molecular FormulaC14H11Cl2N2O3S-
Molecular Weight358.23 g/mol
Exact Mass356.99
IUPAC Name2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc([C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)sc1C(=O)[O-]
InChIInChI=1S/C14H12Cl2N2O3S/c1-6(13-17-7(2)11(22-13)14(20)21)12(19)18-10-5-8(15)3-4-9(10)16/h3-6H,1-2H3,(H,18,19)(H,20,21)/p-1/t6-/m0/s1
InChIKeyWFDFWPOTSJWAQO-LURJTMIESA-M
XLogP2.86
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9158776
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9158618
2-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9158828
(2S)-2-bromo-N-(2,5-dichlorophenyl)propanamide
CID 94831435
2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642334
4-methyl-2-[1-(4-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxylic acid
CID 16642345
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 40608321
2-chloro-N-(2,5-dichlorophenyl)-3-oxobutanamide
CID 142639963
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylpropanamide
CID 47097183
2-[2-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158193
(2R)-N-(2,5-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2501549
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 2488389

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 9158713) is 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc([C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)sc1C(=O)[O-].
What is the InChIKey of 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WFDFWPOTSJWAQO-LURJTMIESA-M. The full InChI is InChI=1S/C14H12Cl2N2O3S/c1-6(13-17-7(2)11(22-13)14(20)21)12(19)18-10-5-8(15)3-4-9(10)16/h3-6H,1-2H3,(H,18,19)(H,20,21)/p-1/t6-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 358.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9158713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).