2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid

C17H12N4O4S — CID 44390433

IUPAC2-[[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid
SMILESC1=CC=C(C(=C1)C(=O)NC2=C(N=CC=C2)C(=O)NC3=NC=CS3)C(=O)O
InChIInChI=1S/C17H12N4O4S/c22-14(10-4-1-2-5-11(10)16(24)25)20-12-6-3-7-18-13(12)15(23)21-17-19-8-9-26-17/h1-9H,(H,20,22)(H,24,25)(H,19,21,23)
InChIKeyQKVJVZKBFTXSAJ-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.30
Rot. Bonds5

About 2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid

2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid (PubChem CID 44390433) has the molecular formula C17H12N4O4S and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid
PubChem CID44390433
Molecular FormulaC17H12N4O4S
Molecular Weight368.40 g/mol
Exact Mass368.06
IUPAC Name2-[[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid
SMILESC1=CC=C(C(=C1)C(=O)NC2=C(N=CC=C2)C(=O)NC3=NC=CS3)C(=O)O
InChIInChI=1S/C17H12N4O4S/c22-14(10-4-1-2-5-11(10)16(24)25)20-12-6-3-7-18-13(12)15(23)21-17-19-8-9-26-17/h1-9H,(H,20,22)(H,24,25)(H,19,21,23)
InChIKeyQKVJVZKBFTXSAJ-UHFFFAOYSA-N
XLogP2.30
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity547

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid (CID 44390433) is 2-[[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid is C1=CC=C(C(=C1)C(=O)NC2=C(N=CC=C2)C(=O)NC3=NC=CS3)C(=O)O.
What is the InChIKey of 2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is QKVJVZKBFTXSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S/c22-14(10-4-1-2-5-11(10)16(24)25)20-12-6-3-7-18-13(12)15(23)21-17-19-8-9-26-17/h1-9H,(H,20,22)(H,24,25)(H,19,21,23).
What are the key properties of 2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid?
2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 368.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 44390433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).