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

C18H8Br2Cl2N2OS — CID 135437586

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

(Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 135437586) has the molecular formula C18H8Br2Cl2N2OS and a molecular weight of 531.06 g/mol. Its IUPAC name is (Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 135437586
• Molecular Formula: C18H8Br2Cl2N2OS
• Molecular Weight: 531.06 g/mol
• Exact Mass: 527.81
• IUPAC Name: (Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(Br)c(O)c(Br)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C18H8Br2Cl2N2OS/c19-13-4-9(5-14(20)17(13)25)3-10(7-23)18-24-16(8-26-18)12-2-1-11(21)6-15(12)22/h1-6,8,25H/b10-3-
• InChIKey: ULXJHBQVTWSSHC-KMKOMSMNSA-N
• XLogP: 7.41
• TPSA: 56.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 135437586) is (Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C/c1cc(Br)c(O)c(Br)c1)c1nc(-c2ccc(Cl)cc2Cl)cs1.

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

The InChIKey is ULXJHBQVTWSSHC-KMKOMSMNSA-N. The full InChI is InChI=1S/C18H8Br2Cl2N2OS/c19-13-4-9(5-14(20)17(13)25)3-10(7-23)18-24-16(8-26-18)12-2-1-11(21)6-15(12)22/h1-6,8,25H/b10-3-.

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

(Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 531.06 g/mol, XLogP of 7.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135437586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).