1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C19H15N3O2S2 — CID 2339924

IUPAC1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1Nc1nnc(SCC(=O)c2cc3ccccc3o2)s1
InChIInChI=1S/C19H15N3O2S2/c1-12-6-2-4-8-14(12)20-18-21-22-19(26-18)25-11-15(23)17-10-13-7-3-5-9-16(13)24-17/h2-10H,11H2,1H3,(H,20,21)
InChIKeyNXNBTCNGEWPFKW-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.31
Rot. Bonds6

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

1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2339924) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2339924
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1Nc1nnc(SCC(=O)c2cc3ccccc3o2)s1
InChIInChI=1S/C19H15N3O2S2/c1-12-6-2-4-8-14(12)20-18-21-22-19(26-18)25-11-15(23)17-10-13-7-3-5-9-16(13)24-17/h2-10H,11H2,1H3,(H,20,21)
InChIKeyNXNBTCNGEWPFKW-UHFFFAOYSA-N
XLogP5.31
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2339924) is 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1ccccc1Nc1nnc(SCC(=O)c2cc3ccccc3o2)s1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NXNBTCNGEWPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-12-6-2-4-8-14(12)20-18-21-22-19(26-18)25-11-15(23)17-10-13-7-3-5-9-16(13)24-17/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 381.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2339924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).