2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide

C12H9ClF3N3O3S — CID 126582818

IUPAC2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCOSc1c(C(F)(F)F)ccc(C(=O)Nc2nnc(C)o2)c1Cl
InChIInChI=1S/C12H9ClF3N3O3S/c1-5-18-19-11(22-5)17-10(20)6-3-4-7(12(14,15)16)9(8(6)13)23-21-2/h3-4H,1-2H3,(H,17,19,20)
InChIKeyGTDPDZKLQRTRKB-UHFFFAOYSA-N
MW367.74 g/mol
LogP3.96
Rot. Bonds4

About 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide

2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 126582818) has the molecular formula C12H9ClF3N3O3S and a molecular weight of 367.74 g/mol. Its IUPAC name is 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID126582818
Molecular FormulaC12H9ClF3N3O3S
Molecular Weight367.74 g/mol
Exact Mass367.00
IUPAC Name2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCOSc1c(C(F)(F)F)ccc(C(=O)Nc2nnc(C)o2)c1Cl
InChIInChI=1S/C12H9ClF3N3O3S/c1-5-18-19-11(22-5)17-10(20)6-3-4-7(12(14,15)16)9(8(6)13)23-21-2/h3-4H,1-2H3,(H,17,19,20)
InChIKeyGTDPDZKLQRTRKB-UHFFFAOYSA-N
XLogP3.96
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide (CID 126582818) is 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide is COSc1c(C(F)(F)F)ccc(C(=O)Nc2nnc(C)o2)c1Cl.
What is the InChIKey of 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is GTDPDZKLQRTRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O3S/c1-5-18-19-11(22-5)17-10(20)6-3-4-7(12(14,15)16)9(8(6)13)23-21-2/h3-4H,1-2H3,(H,17,19,20).
What are the key properties of 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide?
2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 367.74 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxysulfanyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 126582818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).