3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid

C13H12ClN3O4S — CID 82162000

IUPAC3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2ccc(Cl)c([N+](=O)[O-])c2)sc1CCC(=O)O
InChIInChI=1S/C13H12ClN3O4S/c1-7-11(4-5-12(18)19)22-13(15-7)16-8-2-3-9(14)10(6-8)17(20)21/h2-3,6H,4-5H2,1H3,(H,15,16)(H,18,19)
InChIKeyHIBFQQLZZXJRQI-UHFFFAOYSA-N
MW341.78 g/mol
LogP3.77
Rot. Bonds6

About 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid

3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82162000) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82162000
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2ccc(Cl)c([N+](=O)[O-])c2)sc1CCC(=O)O
InChIInChI=1S/C13H12ClN3O4S/c1-7-11(4-5-12(18)19)22-13(15-7)16-8-2-3-9(14)10(6-8)17(20)21/h2-3,6H,4-5H2,1H3,(H,15,16)(H,18,19)
InChIKeyHIBFQQLZZXJRQI-UHFFFAOYSA-N
XLogP3.77
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone
CID 13151122
3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162027
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate
CID 11492854
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777043
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885513
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000
2-amino-N-(4-chloro-3-nitrophenyl)-2-methylpropanamide
CID 61266189

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 82162000) is 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1nc(Nc2ccc(Cl)c([N+](=O)[O-])c2)sc1CCC(=O)O.
What is the InChIKey of 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is HIBFQQLZZXJRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c1-7-11(4-5-12(18)19)22-13(15-7)16-8-2-3-9(14)10(6-8)17(20)21/h2-3,6H,4-5H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 341.78 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82162000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).