N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C18H15N3O2S3 — CID 7994431

IUPACN-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1
InChIInChI=1S/C18H15N3O2S3/c1-12(22)13-6-5-7-14(10-13)19-16(23)11-25-17-20-21(18(24)26-17)15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,19,23)
InChIKeyOZHTXIOPNQYOME-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.60
Rot. Bonds6

About N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 7994431) has the molecular formula C18H15N3O2S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID7994431
Molecular FormulaC18H15N3O2S3
Molecular Weight401.54 g/mol
Exact Mass401.03
IUPAC NameN-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1
InChIInChI=1S/C18H15N3O2S3/c1-12(22)13-6-5-7-14(10-13)19-16(23)11-25-17-20-21(18(24)26-17)15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,19,23)
InChIKeyOZHTXIOPNQYOME-UHFFFAOYSA-N
XLogP4.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 42351957
methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922153
N-(3-chloro-4-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 32507718
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4679833
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994454
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2437951
N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9209621
N-naphthalen-1-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5234171
N-(2-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994475
N-(4-acetamidophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4273005
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 3631766
1-(3-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 8676008

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 7994431) is N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is OZHTXIOPNQYOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S3/c1-12(22)13-6-5-7-14(10-13)19-16(23)11-25-17-20-21(18(24)26-17)15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,19,23).
What are the key properties of N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 401.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7994431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).