[(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate

C12H11N3O3S — CID 174542093

IUPAC[(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncc(C(=O)ONC(=O)c2cccc(N)c2)s1
InChIInChI=1S/C12H11N3O3S/c1-7-14-6-10(19-7)12(17)18-15-11(16)8-3-2-4-9(13)5-8/h2-6H,13H2,1H3,(H,15,16)
InChIKeyBJVRCVNPPCOPCX-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.54
Rot. Bonds2

About [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate

[(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate (PubChem CID 174542093) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate
PubChem CID174542093
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name[(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncc(C(=O)ONC(=O)c2cccc(N)c2)s1
InChIInChI=1S/C12H11N3O3S/c1-7-14-6-10(19-7)12(17)18-15-11(16)8-3-2-4-9(13)5-8/h2-6H,13H2,1H3,(H,15,16)
InChIKeyBJVRCVNPPCOPCX-UHFFFAOYSA-N
XLogP1.54
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate (CID 174542093) is [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate is Cc1ncc(C(=O)ONC(=O)c2cccc(N)c2)s1.
What is the InChIKey of [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BJVRCVNPPCOPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-14-6-10(19-7)12(17)18-15-11(16)8-3-2-4-9(13)5-8/h2-6H,13H2,1H3,(H,15,16).
What are the key properties of [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate?
[(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 277.31 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-aminobenzoyl)amino] 2-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 174542093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).