(E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H14N4O2S — CID 6283092

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

(E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6283092) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is (E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 6283092
• Molecular Formula: C19H14N4O2S
• Molecular Weight: 362.41 g/mol
• Exact Mass: 362.08
• IUPAC Name: (E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1cccc(N/C=C(\C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
• InChI: InChI=1S/C19H14N4O2S/c1-13-3-2-4-16(9-13)21-11-15(10-20)19-22-18(12-26-19)14-5-7-17(8-6-14)23(24)25/h2-9,11-12,21H,1H3/b15-11+
• InChIKey: TUGKZHUVXMXXAQ-RVDMUPIBSA-N
• XLogP: 5.00
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6283092) is (E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1cccc(N/C=C(\C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1.

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

The InChIKey is TUGKZHUVXMXXAQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-13-3-2-4-16(9-13)21-11-15(10-20)19-22-18(12-26-19)14-5-7-17(8-6-14)23(24)25/h2-9,11-12,21H,1H3/b15-11+.

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

(E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 362.41 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6283092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).