(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H10Cl2N2O3S — CID 135905885

About (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 135905885) has the molecular formula C21H10Cl2N2O3S and a molecular weight of 441.30 g/mol. Its IUPAC name is (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 135905885
• Molecular Formula: C21H10Cl2N2O3S
• Molecular Weight: 441.30 g/mol
• Exact Mass: 439.98
• IUPAC Name: (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(Cl)c(O)c(Cl)c1)c1nc(-c2cc3ccccc3oc2=O)cs1
• InChI: InChI=1S/C21H10Cl2N2O3S/c22-15-6-11(7-16(23)19(15)26)5-13(9-24)20-25-17(10-29-20)14-8-12-3-1-2-4-18(12)28-21(14)27/h1-8,10,26H/b13-5-
• InChIKey: HYOVYMPIMZAZGJ-ACAGNQJTSA-N
• XLogP: 5.99
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.30
LogP ≤ 5	5.99
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 (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 135905885) is (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C/c1cc(Cl)c(O)c(Cl)c1)c1nc(-c2cc3ccccc3oc2=O)cs1.

What is the InChIKey of (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is HYOVYMPIMZAZGJ-ACAGNQJTSA-N. The full InChI is InChI=1S/C21H10Cl2N2O3S/c22-15-6-11(7-16(23)19(15)26)5-13(9-24)20-25-17(10-29-20)14-8-12-3-1-2-4-18(12)28-21(14)27/h1-8,10,26H/b13-5-.

What are the key properties of (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 441.30 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135905885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).