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

C21H9BrCl2N2O2S — CID 56687600

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

(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 56687600) has the molecular formula C21H9BrCl2N2O2S and a molecular weight of 504.19 g/mol. Its IUPAC name is (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
• PubChem CID: 56687600
• Molecular Formula: C21H9BrCl2N2O2S
• Molecular Weight: 504.19 g/mol
• Exact Mass: 501.89
• IUPAC Name: (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C/c1ccc(Cl)cc1Cl)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
• InChI: InChI=1S/C21H9BrCl2N2O2S/c22-14-2-4-19-12(6-14)7-16(21(27)28-19)18-10-29-20(26-18)13(9-25)5-11-1-3-15(23)8-17(11)24/h1-8,10H/b13-5-
• InChIKey: XFURHNRTLSMCCC-ACAGNQJTSA-N
• XLogP: 7.05
• TPSA: 66.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.19
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile (CID 56687600) is (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(Cl)cc1Cl)c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1.

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

The InChIKey is XFURHNRTLSMCCC-ACAGNQJTSA-N. The full InChI is InChI=1S/C21H9BrCl2N2O2S/c22-14-2-4-19-12(6-14)7-16(21(27)28-19)18-10-29-20(26-18)13(9-25)5-11-1-3-15(23)8-17(11)24/h1-8,10H/b13-5-.

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

(Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 504.19 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 56687600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).