(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C20H14N4S2 — CID 8812777

About (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8812777) has the molecular formula C20H14N4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 8812777
• Molecular Formula: C20H14N4S2
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.07
• IUPAC Name: (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: Cc1csc(/C(C#N)=C/Nc2ccccc2-c2nc3ccccc3s2)n1
• InChI: InChI=1S/C20H14N4S2/c1-13-12-25-19(23-13)14(10-21)11-22-16-7-3-2-6-15(16)20-24-17-8-4-5-9-18(17)26-20/h2-9,11-12,22H,1H3/b14-11+
• InChIKey: VKCICVOYVITESQ-SDNWHVSQSA-N
• XLogP: 5.70
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8812777) is (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2ccccc2-c2nc3ccccc3s2)n1.

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

The InChIKey is VKCICVOYVITESQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H14N4S2/c1-13-12-25-19(23-13)14(10-21)11-22-16-7-3-2-6-15(16)20-24-17-8-4-5-9-18(17)26-20/h2-9,11-12,22H,1H3/b14-11+.

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

(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 374.49 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8812777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).