3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C23H16N4O4S — CID 3653645

About 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3653645) has the molecular formula C23H16N4O4S and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3653645
• Molecular Formula: C23H16N4O4S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.09
• IUPAC Name: 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1cc(C)cc(NC=C(C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)c1
• InChI: InChI=1S/C23H16N4O4S/c1-13-5-14(2)7-17(6-13)25-11-16(10-24)22-26-20(12-32-22)19-9-15-8-18(27(29)30)3-4-21(15)31-23(19)28/h3-9,11-12,25H,1-2H3
• InChIKey: YMHAKZHISOCJCJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 122.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3653645) is 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1cc(C)cc(NC=C(C#N)c2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)cs2)c1.

What is the InChIKey of 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is YMHAKZHISOCJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S/c1-13-5-14(2)7-17(6-13)25-11-16(10-24)22-26-20(12-32-22)19-9-15-8-18(27(29)30)3-4-21(15)31-23(19)28/h3-9,11-12,25H,1-2H3.

What are the key properties of 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 444.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3653645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).