2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile

C18H13BrN4S — CID 3769740

About 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile (PubChem CID 3769740) has the molecular formula C18H13BrN4S and a molecular weight of 397.30 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
• PubChem CID: 3769740
• Molecular Formula: C18H13BrN4S
• Molecular Weight: 397.30 g/mol
• Exact Mass: 396.00
• IUPAC Name: 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
• SMILES: Cc1ccnc(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c1
• InChI: InChI=1S/C18H13BrN4S/c1-12-5-6-21-17(7-12)22-10-14(9-20)18-23-16(11-24-18)13-3-2-4-15(19)8-13/h2-8,10-11H,1H3,(H,21,22)
• InChIKey: UZNDPMAQPRLWSG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.30
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile?

The IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile (CID 3769740) is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile is Cc1ccnc(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c1.

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

The InChIKey is UZNDPMAQPRLWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4S/c1-12-5-6-21-17(7-12)22-10-14(9-20)18-23-16(11-24-18)13-3-2-4-15(19)8-13/h2-8,10-11H,1H3,(H,21,22).

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

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile has a molecular weight of 397.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 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-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile is sourced from PubChem (CID 3769740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).