N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H17F2N5OS2 — CID 34464196

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1)NCc1nc2ccccc2s1
InChIInChI=1S/C24H17F2N5OS2/c25-15-9-11-16(12-10-15)31-23(17-5-1-2-6-18(17)26)29-30-24(31)33-14-21(32)27-13-22-28-19-7-3-4-8-20(19)34-22/h1-12H,13-14H2,(H,27,32)
InChIKeyYFFHUPCKRLOEMP-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.23
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 34464196) has the molecular formula C24H17F2N5OS2 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID34464196
Molecular FormulaC24H17F2N5OS2
Molecular Weight493.56 g/mol
Exact Mass493.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1)NCc1nc2ccccc2s1
InChIInChI=1S/C24H17F2N5OS2/c25-15-9-11-16(12-10-15)31-23(17-5-1-2-6-18(17)26)29-30-24(31)33-14-21(32)27-13-22-28-19-7-3-4-8-20(19)34-22/h1-12H,13-14H2,(H,27,32)
InChIKeyYFFHUPCKRLOEMP-UHFFFAOYSA-N
XLogP5.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696301
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26410656
N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150204
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 2558458
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 8762685
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 78843863
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(triazol-1-yl)phenyl]acetamide
CID 112835229
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 112784155
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173166
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8869807

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 34464196) is N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YFFHUPCKRLOEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5OS2/c25-15-9-11-16(12-10-15)31-23(17-5-1-2-6-18(17)26)29-30-24(31)33-14-21(32)27-13-22-28-19-7-3-4-8-20(19)34-22/h1-12H,13-14H2,(H,27,32).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 493.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 34464196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).