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

C15H14N4O2S — CID 9012968

IUPAC4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1nc2scc(C)n2c1/C=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14N4O2S/c1-9-8-22-15-17-10(2)13(19(9)15)7-16-18-12-5-3-11(4-6-12)14(20)21/h3-8,18H,1-2H3,(H,20,21)/b16-7-
InChIKeyZYUKAZMHDXCENZ-APSNUPSMSA-N
MW314.37 g/mol
LogP3.16
Rot. Bonds4

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

4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 9012968) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID9012968
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1nc2scc(C)n2c1/C=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14N4O2S/c1-9-8-22-15-17-10(2)13(19(9)15)7-16-18-12-5-3-11(4-6-12)14(20)21/h3-8,18H,1-2H3,(H,20,21)/b16-7-
InChIKeyZYUKAZMHDXCENZ-APSNUPSMSA-N
XLogP3.16
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.16
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-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid (CID 9012968) is 4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid is Cc1nc2scc(C)n2c1/C=N\Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is ZYUKAZMHDXCENZ-APSNUPSMSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-9-8-22-15-17-10(2)13(19(9)15)7-16-18-12-5-3-11(4-6-12)14(20)21/h3-8,18H,1-2H3,(H,20,21)/b16-7-.
What are the key properties of 4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid?
4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 314.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(3,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 9012968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).