3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H13N3O4S — CID 3402195

About 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3402195) has the molecular formula C22H13N3O4S and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3402195
• Molecular Formula: C22H13N3O4S
• Molecular Weight: 415.43 g/mol
• Exact Mass: 415.06
• IUPAC Name: 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(C=C(C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)cc1
• InChI: InChI=1S/C22H13N3O4S/c1-13-2-4-14(5-3-13)8-16(11-23)21-24-19(12-30-21)18-10-15-9-17(25(27)28)6-7-20(15)29-22(18)26/h2-10,12H,1H3
• InChIKey: AJYNSZRRWPGPRC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 110.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.43
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3402195) is 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(C=C(C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)cc1.

What is the InChIKey of 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is AJYNSZRRWPGPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O4S/c1-13-2-4-14(5-3-13)8-16(11-23)21-24-19(12-30-21)18-10-15-9-17(25(27)28)6-7-20(15)29-22(18)26/h2-10,12H,1H3.

What are the key properties of 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 415.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3402195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).