2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole

C29H18Cl4N6S2 — CID 45486151

About 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole

2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 45486151) has the molecular formula C29H18Cl4N6S2 and a molecular weight of 656.45 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole
• PubChem CID: 45486151
• Molecular Formula: C29H18Cl4N6S2
• Molecular Weight: 656.45 g/mol
• Exact Mass: 653.98
• IUPAC Name: 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole
• SMILES: Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C29H18Cl4N6S2/c1-15-34-35-26(40-15)23-24(27-36-37-28(41-27)29(12-13-29)17-4-8-19(31)9-5-17)38-39(22-11-10-20(32)14-21(22)33)25(23)16-2-6-18(30)7-3-16/h2-11,14H,12-13H2,1H3
• InChIKey: DKNOIPQLQJGNFW-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 69.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.45
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole?

The IUPAC name of 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole (CID 45486151) is 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole.

What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole?

The canonical SMILES for 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)s1.

What is the InChIKey of 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole?

The InChIKey is DKNOIPQLQJGNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl4N6S2/c1-15-34-35-26(40-15)23-24(27-36-37-28(41-27)29(12-13-29)17-4-8-19(31)9-5-17)38-39(22-11-10-20(32)14-21(22)33)25(23)16-2-6-18(30)7-3-16/h2-11,14H,12-13H2,1H3.

What are the key properties of 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole?

2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 656.45 g/mol, XLogP of 9.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)-3-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 45486151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).