2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid

C17H13N3O2S — CID 143017650

IUPAC2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\c1nc(C(=O)O)c(-c2ccccc2)s1)c1ccccc1N
InChIInChI=1S/C17H13N3O2S/c18-12-9-5-4-8-11(12)13(19)16-20-14(17(21)22)15(23-16)10-6-2-1-3-7-10/h1-9,19H,18H2,(H,21,22)/b19-13-
InChIKeyJRBXUPZQSIPPGG-UYRXBGFRSA-N
MW323.38 g/mol
LogP3.51
Rot. Bonds4

About 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid

2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid (PubChem CID 143017650) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
PubChem CID143017650
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\c1nc(C(=O)O)c(-c2ccccc2)s1)c1ccccc1N
InChIInChI=1S/C17H13N3O2S/c18-12-9-5-4-8-11(12)13(19)16-20-14(17(21)22)15(23-16)10-6-2-1-3-7-10/h1-9,19H,18H2,(H,21,22)/b19-13-
InChIKeyJRBXUPZQSIPPGG-UYRXBGFRSA-N
XLogP3.51
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid (CID 143017650) is 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid is [H]/N=C(\c1nc(C(=O)O)c(-c2ccccc2)s1)c1ccccc1N.
What is the InChIKey of 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is JRBXUPZQSIPPGG-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H13N3O2S/c18-12-9-5-4-8-11(12)13(19)16-20-14(17(21)22)15(23-16)10-6-2-1-3-7-10/h1-9,19H,18H2,(H,21,22)/b19-13-.
What are the key properties of 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid?
2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 323.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobenzenecarboximidoyl)-5-phenyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 143017650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).