2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C18H12ClF3N4O2S2 — CID 3474648

IUPAC2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N4O2S2/c19-13-7-2-1-6-12(13)15(28)24-16-25-26-17(30-16)29-9-14(27)23-11-5-3-4-10(8-11)18(20,21)22/h1-8H,9H2,(H,23,27)(H,24,25,28)
InChIKeySHCFWEGTBISWOX-UHFFFAOYSA-N
MW472.90 g/mol
LogP5.19
Rot. Bonds6

About 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3474648) has the molecular formula C18H12ClF3N4O2S2 and a molecular weight of 472.90 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3474648
Molecular FormulaC18H12ClF3N4O2S2
Molecular Weight472.90 g/mol
Exact Mass472.00
IUPAC Name2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N4O2S2/c19-13-7-2-1-6-12(13)15(28)24-16-25-26-17(30-16)29-9-14(27)23-11-5-3-4-10(8-11)18(20,21)22/h1-8H,9H2,(H,23,27)(H,24,25,28)
InChIKeySHCFWEGTBISWOX-UHFFFAOYSA-N
XLogP5.19
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.90
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 3474648) is 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is SHCFWEGTBISWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2S2/c19-13-7-2-1-6-12(13)15(28)24-16-25-26-17(30-16)29-9-14(27)23-11-5-3-4-10(8-11)18(20,21)22/h1-8H,9H2,(H,23,27)(H,24,25,28).
What are the key properties of 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 472.90 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3474648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).