(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H12BrN3O4S — CID 135938623

About (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 135938623) has the molecular formula C19H12BrN3O4S and a molecular weight of 458.29 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 135938623
• Molecular Formula: C19H12BrN3O4S
• Molecular Weight: 458.29 g/mol
• Exact Mass: 456.97
• IUPAC Name: (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O
• InChI: InChI=1S/C19H12BrN3O4S/c1-27-17-7-11(6-15(20)18(17)24)5-13(9-21)19-22-16(10-28-19)12-3-2-4-14(8-12)23(25)26/h2-8,10,24H,1H3/b13-5-
• InChIKey: JYAHQFOASBHYLK-ACAGNQJTSA-N
• XLogP: 5.26
• TPSA: 109.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.29
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 135938623) is (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O.

What is the InChIKey of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is JYAHQFOASBHYLK-ACAGNQJTSA-N. The full InChI is InChI=1S/C19H12BrN3O4S/c1-27-17-7-11(6-15(20)18(17)24)5-13(9-21)19-22-16(10-28-19)12-3-2-4-14(8-12)23(25)26/h2-8,10,24H,1H3/b13-5-.

What are the key properties of (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 458.29 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135938623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).