2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile

C19H13BrFN3S — CID 3753565

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

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile (PubChem CID 3753565) has the molecular formula C19H13BrFN3S and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
• PubChem CID: 3753565
• Molecular Formula: C19H13BrFN3S
• Molecular Weight: 414.30 g/mol
• Exact Mass: 413.00
• IUPAC Name: 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
• SMILES: Cc1ccc(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)cc1F
• InChI: InChI=1S/C19H13BrFN3S/c1-12-5-6-16(8-17(12)21)23-10-14(9-22)19-24-18(11-25-19)13-3-2-4-15(20)7-13/h2-8,10-11,23H,1H3
• InChIKey: CFFURIBECIZKDR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.30
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-fluoro-4-methylanilino)prop-2-enenitrile?

The IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile (CID 3753565) is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile is Cc1ccc(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)cc1F.

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

The InChIKey is CFFURIBECIZKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3S/c1-12-5-6-16(8-17(12)21)23-10-14(9-22)19-24-18(11-25-19)13-3-2-4-15(20)7-13/h2-8,10-11,23H,1H3.

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

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile has a molecular weight of 414.30 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 3753565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).