2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C15H18N4O3S3 — CID 5112201

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(Nc2ccccc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S3/c1-19(12-7-8-25(21,22)10-12)13(20)9-23-15-18-17-14(24-15)16-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)
InChIKeyYMGPYONQYNZFSL-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.02
Rot. Bonds6

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 5112201) has the molecular formula C15H18N4O3S3 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID5112201
Molecular FormulaC15H18N4O3S3
Molecular Weight398.54 g/mol
Exact Mass398.05
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(Nc2ccccc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S3/c1-19(12-7-8-25(21,22)10-12)13(20)9-23-15-18-17-14(24-15)16-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)
InChIKeyYMGPYONQYNZFSL-UHFFFAOYSA-N
XLogP2.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylpropanamide
CID 22517984
N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 980311
N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
CID 2400614
N-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 2477045
N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501872
N-cyclopentyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2584876
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4317885
2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 4965392
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 5037437
1-(4-Fluorophenyl)-3-(5-{[2-oxo-2-(piperidin-1-YL)ethyl]sulfanyl}-1,3,4-thiadiazol-2-YL)urea
CID 7385221
N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385462
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 5112201) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nnc(Nc2ccccc2)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is YMGPYONQYNZFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S3/c1-19(12-7-8-25(21,22)10-12)13(20)9-23-15-18-17-14(24-15)16-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 398.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 5112201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).