2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

C26H19BrN2O2S — CID 3318126

About 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 3318126) has the molecular formula C26H19BrN2O2S and a molecular weight of 503.42 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
• PubChem CID: 3318126
• Molecular Formula: C26H19BrN2O2S
• Molecular Weight: 503.42 g/mol
• Exact Mass: 502.04
• IUPAC Name: 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc(-c3cccc(Br)c3)cs2)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H19BrN2O2S/c1-30-25-13-19(10-11-24(25)31-16-18-6-3-2-4-7-18)12-21(15-28)26-29-23(17-32-26)20-8-5-9-22(27)14-20/h2-14,17H,16H2,1H3
• InChIKey: ZLEFRZDQJSDCSH-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (CID 3318126) is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(-c3cccc(Br)c3)cs2)ccc1OCc1ccccc1.

What is the InChIKey of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?

The InChIKey is ZLEFRZDQJSDCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O2S/c1-30-25-13-19(10-11-24(25)31-16-18-6-3-2-4-7-18)12-21(15-28)26-29-23(17-32-26)20-8-5-9-22(27)14-20/h2-14,17H,16H2,1H3.

What are the key properties of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 503.42 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3318126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).