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

C24H20F2N4S3 — CID 169045030

IUPAC2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESCc1nc(C)c(Cn2cc(-c3nnc(C(F)F)s3)c3cc(SCc4ccccc4)ccc32)s1
InChIInChI=1S/C24H20F2N4S3/c1-14-21(32-15(2)27-14)12-30-11-19(23-28-29-24(33-23)22(25)26)18-10-17(8-9-20(18)30)31-13-16-6-4-3-5-7-16/h3-11,22H,12-13H2,1-2H3
InChIKeyJIPKFNVAMIKZGS-UHFFFAOYSA-N
MW498.65 g/mol
LogP7.51
Rot. Bonds7

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

2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole (PubChem CID 169045030) has the molecular formula C24H20F2N4S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
PubChem CID169045030
Molecular FormulaC24H20F2N4S3
Molecular Weight498.65 g/mol
Exact Mass498.08
IUPAC Name2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
SMILESCc1nc(C)c(Cn2cc(-c3nnc(C(F)F)s3)c3cc(SCc4ccccc4)ccc32)s1
InChIInChI=1S/C24H20F2N4S3/c1-14-21(32-15(2)27-14)12-30-11-19(23-28-29-24(33-23)22(25)26)18-10-17(8-9-20(18)30)31-13-16-6-4-3-5-7-16/h3-11,22H,12-13H2,1-2H3
InChIKeyJIPKFNVAMIKZGS-UHFFFAOYSA-N
XLogP7.51
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(6-benzylsulfanylindazol-1-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169032028
2-(5-benzylsulfanyl-7-fluoro-2H-indazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169044958
2-(5-benzylsulfanyl-7-chloro-1-cyclopropylindazol-3-yl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169044902
2-[5-benzylsulfanyl-7-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole
CID 169045075
5-benzylsulfanyl-1-(1-fluoroethyl)indazole
CID 156875685
5-[(4-benzylpiperazin-1-yl)methyl]-2,4-dimethyl-1,3-thiazole
CID 154829009
8-benzylsulfanyl-3-fluoroindolo[2,1-b]quinazoline-6,12-dione
CID 169263906
1-benzylsulfanyl-4-(difluoromethyl)benzene
CID 139404408
1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole
CID 66552989
4-benzylsulfanyl-2-methylbenzenecarboximidamide
CID 81276349
1-benzylsulfanyl-4-methylbenzene
CID 10940369

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-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]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole (CID 169045030) is 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-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]indol-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]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole is Cc1nc(C)c(Cn2cc(-c3nnc(C(F)F)s3)c3cc(SCc4ccccc4)ccc32)s1.
What is the InChIKey of 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?
The InChIKey is JIPKFNVAMIKZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4S3/c1-14-21(32-15(2)27-14)12-30-11-19(23-28-29-24(33-23)22(25)26)18-10-17(8-9-20(18)30)31-13-16-6-4-3-5-7-16/h3-11,22H,12-13H2,1-2H3.
What are the key properties of 2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole?
2-[5-benzylsulfanyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole has a molecular weight of 498.65 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]indol-3-yl]-5-(difluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 169045030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).