2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide

C13H11ClF3N3OS2 — CID 4985315

IUPAC2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCCSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2Cl)s1
InChIInChI=1S/C13H11ClF3N3OS2/c1-2-6-22-12-20-19-11(23-12)18-10(21)7-4-3-5-8(9(7)14)13(15,16)17/h3-5H,2,6H2,1H3,(H,18,19,21)
InChIKeyDRJFEAZZHZIELV-UHFFFAOYSA-N
MW381.83 g/mol
LogP4.96
Rot. Bonds5

About 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide

2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 4985315) has the molecular formula C13H11ClF3N3OS2 and a molecular weight of 381.83 g/mol. Its IUPAC name is 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID4985315
Molecular FormulaC13H11ClF3N3OS2
Molecular Weight381.83 g/mol
Exact Mass381.00
IUPAC Name2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCCSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2Cl)s1
InChIInChI=1S/C13H11ClF3N3OS2/c1-2-6-22-12-20-19-11(23-12)18-10(21)7-4-3-5-8(9(7)14)13(15,16)17/h3-5H,2,6H2,1H3,(H,18,19,21)
InChIKeyDRJFEAZZHZIELV-UHFFFAOYSA-N
XLogP4.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 5050280
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100516477
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085
2-prop-2-enylsulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 5190615
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 44956875
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17321811
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 16825507
2-bromo-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4166563
(E)-3-(2-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211921

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide (CID 4985315) is 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide is CCCSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2Cl)s1.
What is the InChIKey of 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is DRJFEAZZHZIELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3OS2/c1-2-6-22-12-20-19-11(23-12)18-10(21)7-4-3-5-8(9(7)14)13(15,16)17/h3-5H,2,6H2,1H3,(H,18,19,21).
What are the key properties of 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide?
2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 381.83 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4985315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).