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

C13H13N3O4S — CID 94777040

IUPAC3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2cccc([N+](=O)[O-])c2)sc1CCC(=O)O
InChIInChI=1S/C13H13N3O4S/c1-8-11(5-6-12(17)18)21-13(14-8)15-9-3-2-4-10(7-9)16(19)20/h2-4,7H,5-6H2,1H3,(H,14,15)(H,17,18)
InChIKeyDUPILGBHPFPWOD-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.12
Rot. Bonds6

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

3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 94777040) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
PubChem CID94777040
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Nc2cccc([N+](=O)[O-])c2)sc1CCC(=O)O
InChIInChI=1S/C13H13N3O4S/c1-8-11(5-6-12(17)18)21-13(14-8)15-9-3-2-4-10(7-9)16(19)20/h2-4,7H,5-6H2,1H3,(H,14,15)(H,17,18)
InChIKeyDUPILGBHPFPWOD-UHFFFAOYSA-N
XLogP3.12
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.12
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-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162000
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94777032
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate
CID 11492854
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383
3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162027
3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162042
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
3-(3-nitroanilino)propanoic acid
CID 3428930

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid (CID 94777040) is 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid is Cc1nc(Nc2cccc([N+](=O)[O-])c2)sc1CCC(=O)O.
What is the InChIKey of 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is DUPILGBHPFPWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-11(5-6-12(17)18)21-13(14-8)15-9-3-2-4-10(7-9)16(19)20/h2-4,7H,5-6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid?
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 307.33 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 94777040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).