(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile

C17H11BrN2S2 — CID 5345070

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

(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 5345070) has the molecular formula C17H11BrN2S2 and a molecular weight of 387.33 g/mol. Its IUPAC name is (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
• PubChem CID: 5345070
• Molecular Formula: C17H11BrN2S2
• Molecular Weight: 387.33 g/mol
• Exact Mass: 385.95
• IUPAC Name: (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
• SMILES: Cc1ccsc1/C=C(\C#N)c1nc(-c2cccc(Br)c2)cs1
• InChI: InChI=1S/C17H11BrN2S2/c1-11-5-6-21-16(11)8-13(9-19)17-20-15(10-22-17)12-3-2-4-14(18)7-12/h2-8,10H,1H3/b13-8+
• InChIKey: RDQQDEXSRGETAX-MDWZMJQESA-N
• XLogP: 6.01
• TPSA: 36.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.33
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
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 (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile (CID 5345070) is (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccsc1/C=C(\C#N)c1nc(-c2cccc(Br)c2)cs1.

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

The InChIKey is RDQQDEXSRGETAX-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11BrN2S2/c1-11-5-6-21-16(11)8-13(9-19)17-20-15(10-22-17)12-3-2-4-14(18)7-12/h2-8,10H,1H3/b13-8+.

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

(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 387.33 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5345070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).