2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid

C13H9N3O5S — CID 28858305

IUPAC2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nc(C(=O)O)cs1
InChIInChI=1S/C13H9N3O5S/c17-11(15-13-14-10(7-22-13)12(18)19)6-3-8-1-4-9(5-2-8)16(20)21/h1-7H,(H,18,19)(H,14,15,17)/b6-3+
InChIKeyBDQKOKFILUEWQF-ZZXKWVIFSA-N
MW319.30 g/mol
LogP2.40
Rot. Bonds5

About 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 28858305) has the molecular formula C13H9N3O5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID28858305
Molecular FormulaC13H9N3O5S
Molecular Weight319.30 g/mol
Exact Mass319.03
IUPAC Name2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nc(C(=O)O)cs1
InChIInChI=1S/C13H9N3O5S/c17-11(15-13-14-10(7-22-13)12(18)19)6-3-8-1-4-9(5-2-8)16(20)21/h1-7H,(H,18,19)(H,14,15,17)/b6-3+
InChIKeyBDQKOKFILUEWQF-ZZXKWVIFSA-N
XLogP2.40
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
methyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534944
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 5253857
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 27991288
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid (CID 28858305) is 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BDQKOKFILUEWQF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9N3O5S/c17-11(15-13-14-10(7-22-13)12(18)19)6-3-8-1-4-9(5-2-8)16(20)21/h1-7H,(H,18,19)(H,14,15,17)/b6-3+.
What are the key properties of 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 28858305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).