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

C22H13BrClN3O3S — CID 4565109

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile (PubChem CID 4565109) has the molecular formula C22H13BrClN3O3S and a molecular weight of 514.79 g/mol. Its IUPAC name is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile
• PubChem CID: 4565109
• Molecular Formula: C22H13BrClN3O3S
• Molecular Weight: 514.79 g/mol
• Exact Mass: 512.95
• IUPAC Name: 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile
• SMILES: COc1ccc(Cl)cc1NC=C(C#N)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
• InChI: InChI=1S/C22H13BrClN3O3S/c1-29-20-5-3-15(24)8-17(20)26-10-13(9-25)21-27-18(11-31-21)16-7-12-6-14(23)2-4-19(12)30-22(16)28/h2-8,10-11,26H,1H3
• InChIKey: XCUNUAUAIJZJOU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 88.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
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-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile?

The IUPAC name of 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile (CID 4565109) is 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile is COc1ccc(Cl)cc1NC=C(C#N)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-(5-chloro-2-methoxyanilino)prop-2-enenitrile?

The InChIKey is XCUNUAUAIJZJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClN3O3S/c1-29-20-5-3-15(24)8-17(20)26-10-13(9-25)21-27-18(11-31-21)16-7-12-6-14(23)2-4-19(12)30-22(16)28/h2-8,10-11,26H,1H3.

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

2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile has a molecular weight of 514.79 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(5-chloro-2-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 4565109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).