(Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H13N3S2 — CID 110536012

About (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110536012) has the molecular formula C19H13N3S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 110536012
• Molecular Formula: C19H13N3S2
• Molecular Weight: 347.47 g/mol
• Exact Mass: 347.06
• IUPAC Name: (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: Cn1cc(/C=C(/C#N)c2nc(-c3cccs3)cs2)c2ccccc21
• InChI: InChI=1S/C19H13N3S2/c1-22-11-14(15-5-2-3-6-17(15)22)9-13(10-20)19-21-16(12-24-19)18-7-4-8-23-18/h2-9,11-12H,1H3/b13-9-
• InChIKey: KNQJPHJZCZTOPH-LCYFTJDESA-N
• XLogP: 5.43
• TPSA: 41.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.47
LogP ≤ 5	5.43
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 (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110536012) is (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is Cn1cc(/C=C(/C#N)c2nc(-c3cccs3)cs2)c2ccccc21.

What is the InChIKey of (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is KNQJPHJZCZTOPH-LCYFTJDESA-N. The full InChI is InChI=1S/C19H13N3S2/c1-22-11-14(15-5-2-3-6-17(15)22)9-13(10-20)19-21-16(12-24-19)18-7-4-8-23-18/h2-9,11-12H,1H3/b13-9-.

What are the key properties of (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 347.47 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1-methylindol-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110536012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).