2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile

C28H14ClN3O3S — CID 4710336

About 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile

2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile (PubChem CID 4710336) has the molecular formula C28H14ClN3O3S and a molecular weight of 507.96 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
• PubChem CID: 4710336
• Molecular Formula: C28H14ClN3O3S
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.04
• IUPAC Name: 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc2noc(-c3ccccc3)c2c1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1
• InChI: InChI=1S/C28H14ClN3O3S/c29-20-7-9-25-18(12-20)13-22(28(33)34-25)24-15-36-27(31-24)19(14-30)10-16-6-8-23-21(11-16)26(35-32-23)17-4-2-1-3-5-17/h1-13,15H
• InChIKey: IUCBEVCZXQPRDU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 92.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	7.44
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile?

The IUPAC name of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile (CID 4710336) is 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile is N#CC(=Cc1ccc2noc(-c3ccccc3)c2c1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1.

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

The InChIKey is IUCBEVCZXQPRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14ClN3O3S/c29-20-7-9-25-18(12-20)13-22(28(33)34-25)24-15-36-27(31-24)19(14-30)10-16-6-8-23-21(11-16)26(35-32-23)17-4-2-1-3-5-17/h1-13,15H.

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

2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile has a molecular weight of 507.96 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 4710336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).