1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide

C29H17Cl3N4O4S — CID 135461118

About 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide

1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide (PubChem CID 135461118) has the molecular formula C29H17Cl3N4O4S and a molecular weight of 623.91 g/mol. Its IUPAC name is 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide
• PubChem CID: 135461118
• Molecular Formula: C29H17Cl3N4O4S
• Molecular Weight: 623.91 g/mol
• Exact Mass: 622.00
• IUPAC Name: 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide
• SMILES: O=C(Nc1nnc(-c2cc(Cl)cc(Cl)c2O)s1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C29H17Cl3N4O4S/c30-18-10-11-23(20(12-18)24(37)15-4-2-1-3-5-15)33-26(39)16-6-8-17(9-7-16)27(40)34-29-36-35-28(41-29)21-13-19(31)14-22(32)25(21)38/h1-14,38H,(H,33,39)(H,34,36,40)
• InChIKey: XWQHNCWXEOACPX-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.91
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide (CID 135461118) is 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide is O=C(Nc1nnc(-c2cc(Cl)cc(Cl)c2O)s1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1.

What is the InChIKey of 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide?

The InChIKey is XWQHNCWXEOACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl3N4O4S/c30-18-10-11-23(20(12-18)24(37)15-4-2-1-3-5-15)33-26(39)16-6-8-17(9-7-16)27(40)34-29-36-35-28(41-29)21-13-19(31)14-22(32)25(21)38/h1-14,38H,(H,33,39)(H,34,36,40).

What are the key properties of 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide?

1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 623.91 g/mol, XLogP of 7.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 135461118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).