2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole

C20H15ClF2N4S2 — CID 169044902

IUPAC2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)c1nnc(-c2nn(C3CC3)c3c(Cl)cc(SCc4ccccc4)cc23)s1
InChIInChI=1S/C20H15ClF2N4S2/c21-15-9-13(28-10-11-4-2-1-3-5-11)8-14-16(19-24-25-20(29-19)18(22)23)26-27(17(14)15)12-6-7-12/h1-5,8-9,12,18H,6-7,10H2
InChIKeyFLQCPTZQFCKGHS-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.77
Rot. Bonds6

About 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole

2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole (PubChem CID 169044902) has the molecular formula C20H15ClF2N4S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
PubChem CID169044902
Molecular FormulaC20H15ClF2N4S2
Molecular Weight448.95 g/mol
Exact Mass448.04
IUPAC Name2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)c1nnc(-c2nn(C3CC3)c3c(Cl)cc(SCc4ccccc4)cc23)s1
InChIInChI=1S/C20H15ClF2N4S2/c21-15-9-13(28-10-11-4-2-1-3-5-11)8-14-16(19-24-25-20(29-19)18(22)23)26-27(17(14)15)12-6-7-12/h1-5,8-9,12,18H,6-7,10H2
InChIKeyFLQCPTZQFCKGHS-UHFFFAOYSA-N
XLogP6.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole (CID 169044902) is 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole is FC(F)c1nnc(-c2nn(C3CC3)c3c(Cl)cc(SCc4ccccc4)cc23)s1.
What is the InChIKey of 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
The InChIKey is FLQCPTZQFCKGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4S2/c21-15-9-13(28-10-11-4-2-1-3-5-11)8-14-16(19-24-25-20(29-19)18(22)23)26-27(17(14)15)12-6-7-12/h1-5,8-9,12,18H,6-7,10H2.
What are the key properties of 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole?
2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole has a molecular weight of 448.95 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 169044902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).