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

C24H18BrN3O2S — CID 3737482

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile (PubChem CID 3737482) has the molecular formula C24H18BrN3O2S and a molecular weight of 492.40 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
• PubChem CID: 3737482
• Molecular Formula: C24H18BrN3O2S
• Molecular Weight: 492.40 g/mol
• Exact Mass: 491.03
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile
• SMILES: Cc1cc(C)c(NC=C(C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c(C)c1
• InChI: InChI=1S/C24H18BrN3O2S/c1-13-6-14(2)22(15(3)7-13)27-11-17(10-26)23-28-20(12-31-23)19-9-16-8-18(25)4-5-21(16)30-24(19)29/h4-9,11-12,27H,1-3H3
• InChIKey: FHRMMOXPGGMJKF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.40
LogP ≤ 5	6.58
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': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile?

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile (CID 3737482) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile is Cc1cc(C)c(NC=C(C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c(C)c1.

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

The InChIKey is FHRMMOXPGGMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O2S/c1-13-6-14(2)22(15(3)7-13)27-11-17(10-26)23-28-20(12-31-23)19-9-16-8-18(25)4-5-21(16)30-24(19)29/h4-9,11-12,27H,1-3H3.

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile has a molecular weight of 492.40 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4,6-trimethylanilino)prop-2-enenitrile is sourced from PubChem (CID 3737482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).