2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole

C14H10F3N3S4 — CID 2744417

IUPAC2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1
InChIInChI=1S/C14H10F3N3S4/c1-21-12-19-20-13(24-12)23-7-10-6-22-11(18-10)8-2-4-9(5-3-8)14(15,16)17/h2-6H,7H2,1H3
InChIKeyFZEDNIPXDXEDBB-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.69
Rot. Bonds5

About 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole

2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 2744417) has the molecular formula C14H10F3N3S4 and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID2744417
Molecular FormulaC14H10F3N3S4
Molecular Weight405.52 g/mol
Exact Mass404.97
IUPAC Name2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1
InChIInChI=1S/C14H10F3N3S4/c1-21-12-19-20-13(24-12)23-7-10-6-22-11(18-10)8-2-4-9(5-3-8)14(15,16)17/h2-6H,7H2,1H3
InChIKeyFZEDNIPXDXEDBB-UHFFFAOYSA-N
XLogP5.69
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole (CID 2744417) is 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole is CSc1nnc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1.
What is the InChIKey of 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is FZEDNIPXDXEDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S4/c1-21-12-19-20-13(24-12)23-7-10-6-22-11(18-10)8-2-4-9(5-3-8)14(15,16)17/h2-6H,7H2,1H3.
What are the key properties of 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 405.52 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 2744417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).