[2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

C14H15N3O3S3 — CID 2418505

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
SMILESCSc1nn(-c2ccc(C(=O)OCC(=O)N(C)C)cc2)c(=S)s1
InChIInChI=1S/C14H15N3O3S3/c1-16(2)11(18)8-20-12(19)9-4-6-10(7-5-9)17-14(21)23-13(15-17)22-3/h4-7H,8H2,1-3H3
InChIKeySCXFQXPZSOKZST-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.63
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

[2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (PubChem CID 2418505) has the molecular formula C14H15N3O3S3 and a molecular weight of 369.49 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
PubChem CID2418505
Molecular FormulaC14H15N3O3S3
Molecular Weight369.49 g/mol
Exact Mass369.03
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
SMILESCSc1nn(-c2ccc(C(=O)OCC(=O)N(C)C)cc2)c(=S)s1
InChIInChI=1S/C14H15N3O3S3/c1-16(2)11(18)8-20-12(19)9-4-6-10(7-5-9)17-14(21)23-13(15-17)22-3/h4-7H,8H2,1-3H3
InChIKeySCXFQXPZSOKZST-UHFFFAOYSA-N
XLogP2.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 5128191
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 3442211
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 2568021
4-(1,3-dioxoisoindol-2-yl)butyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 2561136
4-[[4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoyl]amino]benzamide
CID 9441713
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 2553936
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 2553935
2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9075619
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 4833051
methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922153
[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502125

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (CID 2418505) is [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is CSc1nn(-c2ccc(C(=O)OCC(=O)N(C)C)cc2)c(=S)s1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
The InChIKey is SCXFQXPZSOKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S3/c1-16(2)11(18)8-20-12(19)9-4-6-10(7-5-9)17-14(21)23-13(15-17)22-3/h4-7H,8H2,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?
[2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate has a molecular weight of 369.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 2418505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).