2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole

C23H18F3N5S3 — CID 169044827

About 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole

2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole (PubChem CID 169044827) has the molecular formula C23H18F3N5S3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
• PubChem CID: 169044827
• Molecular Formula: C23H18F3N5S3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.07
• IUPAC Name: 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
• SMILES: Cc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(SCc4ccccc4)c(F)cc32)s1
• InChI: InChI=1S/C23H18F3N5S3/c1-12-19(33-13(2)27-12)10-31-17-9-16(24)18(32-11-14-6-4-3-5-7-14)8-15(17)20(30-31)22-28-29-23(34-22)21(25)26/h3-9,21H,10-11H2,1-2H3
• InChIKey: HFCPEEHUHUBGQA-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 56.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?

The IUPAC name of 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole (CID 169044827) is 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole.

What is the SMILES notation for 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?

The canonical SMILES for 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole is Cc1nc(C)c(Cn2nc(-c3nnc(C(F)F)s3)c3cc(SCc4ccccc4)c(F)cc32)s1.

What is the InChIKey of 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?

The InChIKey is HFCPEEHUHUBGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5S3/c1-12-19(33-13(2)27-12)10-31-17-9-16(24)18(32-11-14-6-4-3-5-7-14)8-15(17)20(30-31)22-28-29-23(34-22)21(25)26/h3-9,21H,10-11H2,1-2H3.

What are the key properties of 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?

2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole has a molecular weight of 517.63 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-fluoroindazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 169044827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).