2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone

C16H11ClFN3OS2 — CID 8677208

IUPAC2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
SMILESO=C(CSc1nnc(Nc2cccc(Cl)c2)s1)c1cccc(F)c1
InChIInChI=1S/C16H11ClFN3OS2/c17-11-4-2-6-13(8-11)19-15-20-21-16(24-15)23-9-14(22)10-3-1-5-12(18)7-10/h1-8H,9H2,(H,19,20)
InChIKeyJCMQINLARRBOAK-UHFFFAOYSA-N
MW379.87 g/mol
LogP5.05
Rot. Bonds6

About 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone

2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone (PubChem CID 8677208) has the molecular formula C16H11ClFN3OS2 and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
PubChem CID8677208
Molecular FormulaC16H11ClFN3OS2
Molecular Weight379.87 g/mol
Exact Mass379.00
IUPAC Name2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
SMILESO=C(CSc1nnc(Nc2cccc(Cl)c2)s1)c1cccc(F)c1
InChIInChI=1S/C16H11ClFN3OS2/c17-11-4-2-6-13(8-11)19-15-20-21-16(24-15)23-9-14(22)10-3-1-5-12(18)7-10/h1-8H,9H2,(H,19,20)
InChIKeyJCMQINLARRBOAK-UHFFFAOYSA-N
XLogP5.05
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone (CID 8677208) is 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone is O=C(CSc1nnc(Nc2cccc(Cl)c2)s1)c1cccc(F)c1.
What is the InChIKey of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone?
The InChIKey is JCMQINLARRBOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS2/c17-11-4-2-6-13(8-11)19-15-20-21-16(24-15)23-9-14(22)10-3-1-5-12(18)7-10/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone?
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone has a molecular weight of 379.87 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 8677208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).