3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C17H9Cl2F3N4O2S2 — CID 2800888

IUPAC3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H9Cl2F3N4O2S2/c18-8-2-1-7(5-9(8)19)15(28)24-16-25-26-17(30-16)29-6-12(27)23-11-4-3-10(20)13(21)14(11)22/h1-5H,6H2,(H,23,27)(H,24,25,28)
InChIKeyUTCKYMKBBWWEDM-UHFFFAOYSA-N
MW493.32 g/mol
LogP5.25
Rot. Bonds6

About 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2800888) has the molecular formula C17H9Cl2F3N4O2S2 and a molecular weight of 493.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2800888
Molecular FormulaC17H9Cl2F3N4O2S2
Molecular Weight493.32 g/mol
Exact Mass491.95
IUPAC Name3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H9Cl2F3N4O2S2/c18-8-2-1-7(5-9(8)19)15(28)24-16-25-26-17(30-16)29-6-12(27)23-11-4-3-10(20)13(21)14(11)22/h1-5H,6H2,(H,23,27)(H,24,25,28)
InChIKeyUTCKYMKBBWWEDM-UHFFFAOYSA-N
XLogP5.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.32
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 2800888) is 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UTCKYMKBBWWEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N4O2S2/c18-8-2-1-7(5-9(8)19)15(28)24-16-25-26-17(30-16)29-6-12(27)23-11-4-3-10(20)13(21)14(11)22/h1-5H,6H2,(H,23,27)(H,24,25,28).
What are the key properties of 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 493.32 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2800888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).