6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C22H16BrN3O3S — CID 135420006

About 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 135420006) has the molecular formula C22H16BrN3O3S and a molecular weight of 482.36 g/mol. Its IUPAC name is 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
• PubChem CID: 135420006
• Molecular Formula: C22H16BrN3O3S
• Molecular Weight: 482.36 g/mol
• Exact Mass: 481.01
• IUPAC Name: 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
• SMILES: C=CCc1cccc(/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1O
• InChI: InChI=1S/C22H16BrN3O3S/c1-2-4-13-5-3-6-14(20(13)27)11-24-26-22-25-18(12-30-22)17-10-15-9-16(23)7-8-19(15)29-21(17)28/h2-3,5-12,27H,1,4H2,(H,25,26)/b24-11+
• InChIKey: YCARQPJYGJJOQC-BHGWPJFGSA-N
• XLogP: 5.56
• TPSA: 87.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.36
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?

The IUPAC name of 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 135420006) is 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

What is the SMILES notation for 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?

The canonical SMILES for 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is C=CCc1cccc(/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1O.

What is the InChIKey of 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?

The InChIKey is YCARQPJYGJJOQC-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H16BrN3O3S/c1-2-4-13-5-3-6-14(20(13)27)11-24-26-22-25-18(12-30-22)17-10-15-9-16(23)7-8-19(15)29-21(17)28/h2-3,5-12,27H,1,4H2,(H,25,26)/b24-11+.

What are the key properties of 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?

6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 482.36 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 135420006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).