2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate

C15H16F3N3O3S3 — CID 56583294

IUPAC2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESCOc1ccc(CSc2nnc(SCCNC(=O)OCC(F)(F)F)s2)cc1
InChIInChI=1S/C15H16F3N3O3S3/c1-23-11-4-2-10(3-5-11)8-26-14-21-20-13(27-14)25-7-6-19-12(22)24-9-15(16,17)18/h2-5H,6-9H2,1H3,(H,19,22)
InChIKeyIYWHBHMHBFWFPV-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.22
Rot. Bonds9

About 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 56583294) has the molecular formula C15H16F3N3O3S3 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID56583294
Molecular FormulaC15H16F3N3O3S3
Molecular Weight439.51 g/mol
Exact Mass439.03
IUPAC Name2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESCOc1ccc(CSc2nnc(SCCNC(=O)OCC(F)(F)F)s2)cc1
InChIInChI=1S/C15H16F3N3O3S3/c1-23-11-4-2-10(3-5-11)8-26-14-21-20-13(27-14)25-7-6-19-12(22)24-9-15(16,17)18/h2-5H,6-9H2,1H3,(H,19,22)
InChIKeyIYWHBHMHBFWFPV-UHFFFAOYSA-N
XLogP4.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56529602
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7820144
N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 9476143
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1272993
(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8852308
1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17422214
2-[[5-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883642
N-cyclopentyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7820236
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7898043
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 55400861

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate (CID 56583294) is 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate is COc1ccc(CSc2nnc(SCCNC(=O)OCC(F)(F)F)s2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is IYWHBHMHBFWFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S3/c1-23-11-4-2-10(3-5-11)8-26-14-21-20-13(27-14)25-7-6-19-12(22)24-9-15(16,17)18/h2-5H,6-9H2,1H3,(H,19,22).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 439.51 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56583294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).