3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one

C19H11BrClN3O2S — CID 6074308

About 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one

3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one (PubChem CID 6074308) has the molecular formula C19H11BrClN3O2S and a molecular weight of 460.74 g/mol. Its IUPAC name is 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one.

Molecular Properties

• Compound Name: 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one
• PubChem CID: 6074308
• Molecular Formula: C19H11BrClN3O2S
• Molecular Weight: 460.74 g/mol
• Exact Mass: 458.94
• IUPAC Name: 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one
• SMILES: O=c1oc2ccc(Cl)cc2cc1-c1cnc(N/N=C\c2ccc(Br)cc2)s1
• InChI: InChI=1S/C19H11BrClN3O2S/c20-13-3-1-11(2-4-13)9-23-24-19-22-10-17(27-19)15-8-12-7-14(21)5-6-16(12)26-18(15)25/h1-10H,(H,22,24)/b23-9-
• InChIKey: OEKHHZLDOBLYCD-AQHIEDMUSA-N
• XLogP: 5.78
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one?

The IUPAC name of 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one (CID 6074308) is 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one.

What is the SMILES notation for 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one?

The canonical SMILES for 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one is O=c1oc2ccc(Cl)cc2cc1-c1cnc(N/N=C\c2ccc(Br)cc2)s1.

What is the InChIKey of 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one?

The InChIKey is OEKHHZLDOBLYCD-AQHIEDMUSA-N. The full InChI is InChI=1S/C19H11BrClN3O2S/c20-13-3-1-11(2-4-13)9-23-24-19-22-10-17(27-19)15-8-12-7-14(21)5-6-16(12)26-18(15)25/h1-10H,(H,22,24)/b23-9-.

What are the key properties of 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one?

3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one has a molecular weight of 460.74 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one is sourced from PubChem (CID 6074308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).