(E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C18H10BrN3O3S — CID 135470826

About (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 135470826) has the molecular formula C18H10BrN3O3S and a molecular weight of 428.27 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 135470826
• Molecular Formula: C18H10BrN3O3S
• Molecular Weight: 428.27 g/mol
• Exact Mass: 426.96
• IUPAC Name: (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(O)c(Br)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C18H10BrN3O3S/c19-15-7-11(4-5-17(15)23)6-13(9-20)18-21-16(10-26-18)12-2-1-3-14(8-12)22(24)25/h1-8,10,23H/b13-6+
• InChIKey: FEWCJKQCPXTUJL-AWNIVKPZSA-N
• XLogP: 5.25
• TPSA: 100.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.27
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 135470826) is (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(O)c(Br)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is FEWCJKQCPXTUJL-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H10BrN3O3S/c19-15-7-11(4-5-17(15)23)6-13(9-20)18-21-16(10-26-18)12-2-1-3-14(8-12)22(24)25/h1-8,10,23H/b13-6+.

What are the key properties of (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 428.27 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135470826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).