(E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

C21H10Cl2N2O3S — CID 135426253

About (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

(E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 135426253) has the molecular formula C21H10Cl2N2O3S and a molecular weight of 441.30 g/mol. Its IUPAC name is (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
• PubChem CID: 135426253
• Molecular Formula: C21H10Cl2N2O3S
• Molecular Weight: 441.30 g/mol
• Exact Mass: 439.98
• IUPAC Name: (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(O)cc1)c1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1
• InChI: InChI=1S/C21H10Cl2N2O3S/c22-14-6-12-7-16(21(27)28-19(12)17(23)8-14)18-10-29-20(25-18)13(9-24)5-11-1-3-15(26)4-2-11/h1-8,10,26H/b13-5+
• InChIKey: YWDGZJALNFKHBC-WLRTZDKTSA-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 (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 135426253) is (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)cc1)c1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1.

What is the InChIKey of (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?

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

What are the key properties of (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?

(E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)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 (E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135426253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).