2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

C15H13N3O5S — CID 119214090

IUPAC2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)C1CC1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H13N3O5S/c19-13(17-12(15(20)21)8-1-2-8)11-7-24-14(16-11)9-3-5-10(6-4-9)18(22)23/h3-8,12H,1-2H2,(H,17,19)(H,20,21)
InChIKeyCWXACPXJFADXBC-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.31
Rot. Bonds6

About 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 119214090) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
PubChem CID119214090
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)C1CC1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H13N3O5S/c19-13(17-12(15(20)21)8-1-2-8)11-7-24-14(16-11)9-3-5-10(6-4-9)18(22)23/h3-8,12H,1-2H2,(H,17,19)(H,20,21)
InChIKeyCWXACPXJFADXBC-UHFFFAOYSA-N
XLogP2.31
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.31
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

4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119188692
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
CID 119213695
2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 120548981
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 62696087
2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 120548551
N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119998315
(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119364879
N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119523625
N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 49381396
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
2-cyclopropyl-2-[(2-fluoro-5-nitrobenzoyl)amino]acetic acid
CID 62694999

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 119214090) is 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is O=C(NC(C(=O)O)C1CC1)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The InChIKey is CWXACPXJFADXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c19-13(17-12(15(20)21)8-1-2-8)11-7-24-14(16-11)9-3-5-10(6-4-9)18(22)23/h3-8,12H,1-2H2,(H,17,19)(H,20,21).
What are the key properties of 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 347.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 119214090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).