4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid

C13H9ClN4O2S — CID 171976924

IUPAC4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2nc3sccn3c2Cl)cc1
InChIInChI=1S/C13H9ClN4O2S/c14-11-10(16-13-18(11)5-6-21-13)7-15-17-9-3-1-8(2-4-9)12(19)20/h1-7,17H,(H,19,20)/b15-7+
InChIKeyODHKVTJFKACQSX-VIZOYTHASA-N
MW320.76 g/mol
LogP3.19
Rot. Bonds4

About 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 171976924) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID171976924
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2nc3sccn3c2Cl)cc1
InChIInChI=1S/C13H9ClN4O2S/c14-11-10(16-13-18(11)5-6-21-13)7-15-17-9-3-1-8(2-4-9)12(19)20/h1-7,17H,(H,19,20)/b15-7+
InChIKeyODHKVTJFKACQSX-VIZOYTHASA-N
XLogP3.19
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid (CID 171976924) is 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(N/N=C/c2nc3sccn3c2Cl)cc1.
What is the InChIKey of 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is ODHKVTJFKACQSX-VIZOYTHASA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-11-10(16-13-18(11)5-6-21-13)7-15-17-9-3-1-8(2-4-9)12(19)20/h1-7,17H,(H,19,20)/b15-7+.
What are the key properties of 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 320.76 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(5-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 171976924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).