2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone

C14H10N2OS4 — CID 7994479

IUPAC2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)c1cccs1
InChIInChI=1S/C14H10N2OS4/c17-11(12-7-4-8-19-12)9-20-13-15-16(14(18)21-13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyKISBVTYOXJBQIW-UHFFFAOYSA-N
MW350.52 g/mol
LogP4.70
Rot. Bonds5

About 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 7994479) has the molecular formula C14H10N2OS4 and a molecular weight of 350.52 g/mol. Its IUPAC name is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID7994479
Molecular FormulaC14H10N2OS4
Molecular Weight350.52 g/mol
Exact Mass349.97
IUPAC Name2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)c1cccs1
InChIInChI=1S/C14H10N2OS4/c17-11(12-7-4-8-19-12)9-20-13-15-16(14(18)21-13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyKISBVTYOXJBQIW-UHFFFAOYSA-N
XLogP4.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7528623
1-(3-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 8676008
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 31119628
1-(2,4-dimethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7420034
2-[[5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2414449
benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 84603930
2-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 7994260
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2437951
2-phenylsulfanyl-1-thiophen-2-ylethanone
CID 11042682
N-(2-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994475
1-(3-chloro-4-methoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7488042

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 7994479) is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nn(-c2ccccc2)c(=S)s1)c1cccs1.
What is the InChIKey of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is KISBVTYOXJBQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS4/c17-11(12-7-4-8-19-12)9-20-13-15-16(14(18)21-13)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 350.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 7994479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).