(E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C17H13ClN4S2 — CID 8812410

About (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8812410) has the molecular formula C17H13ClN4S2 and a molecular weight of 372.91 g/mol. Its IUPAC name is (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 8812410
• Molecular Formula: C17H13ClN4S2
• Molecular Weight: 372.91 g/mol
• Exact Mass: 372.03
• IUPAC Name: (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: Cc1csc(/C(C#N)=C/Nc2nc(-c3ccc(Cl)cc3)c(C)s2)n1
• InChI: InChI=1S/C17H13ClN4S2/c1-10-9-23-16(21-10)13(7-19)8-20-17-22-15(11(2)24-17)12-3-5-14(18)6-4-12/h3-6,8-9H,1-2H3,(H,20,22)/b13-8+
• InChIKey: ZBKYRPLIQHYAEC-MDWZMJQESA-N
• XLogP: 5.51
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.91
LogP ≤ 5	5.51
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-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8812410) is (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2nc(-c3ccc(Cl)cc3)c(C)s2)n1.

What is the InChIKey of (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is ZBKYRPLIQHYAEC-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13ClN4S2/c1-10-9-23-16(21-10)13(7-19)8-20-17-22-15(11(2)24-17)12-3-5-14(18)6-4-12/h3-6,8-9H,1-2H3,(H,20,22)/b13-8+.

What are the key properties of (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 372.91 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8812410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).