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

C25H14BrN3O2S — CID 3680012

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile (PubChem CID 3680012) has the molecular formula C25H14BrN3O2S and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile
• PubChem CID: 3680012
• Molecular Formula: C25H14BrN3O2S
• Molecular Weight: 500.38 g/mol
• Exact Mass: 499.00
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile
• SMILES: N#CC(=CNc1cccc2ccccc12)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
• InChI: InChI=1S/C25H14BrN3O2S/c26-18-8-9-23-16(10-18)11-20(25(30)31-23)22-14-32-24(29-22)17(12-27)13-28-21-7-3-5-15-4-1-2-6-19(15)21/h1-11,13-14,28H
• InChIKey: RALYAUMZKVIVNF-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	6.81
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-(naphthalen-1-ylamino)prop-2-enenitrile?

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile (CID 3680012) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile is N#CC(=CNc1cccc2ccccc12)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1.

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

The InChIKey is RALYAUMZKVIVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrN3O2S/c26-18-8-9-23-16(10-18)11-20(25(30)31-23)22-14-32-24(29-22)17(12-27)13-28-21-7-3-5-15-4-1-2-6-19(15)21/h1-11,13-14,28H.

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile has a molecular weight of 500.38 g/mol, XLogP of 6.81, 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-(naphthalen-1-ylamino)prop-2-enenitrile is sourced from PubChem (CID 3680012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).