3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide

C10H12N4O3S3 — CID 100761214

IUPAC3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2c(C)noc2C)s1
InChIInChI=1S/C10H12N4O3S3/c1-4-5-18-10-12-11-9(19-10)14-20(15,16)8-6(2)13-17-7(8)3/h4H,1,5H2,2-3H3,(H,11,14)
InChIKeyQWJFJRWAOIWCQT-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.22
Rot. Bonds6

About 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide (PubChem CID 100761214) has the molecular formula C10H12N4O3S3 and a molecular weight of 332.43 g/mol. Its IUPAC name is 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide
PubChem CID100761214
Molecular FormulaC10H12N4O3S3
Molecular Weight332.43 g/mol
Exact Mass332.01
IUPAC Name3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2c(C)noc2C)s1
InChIInChI=1S/C10H12N4O3S3/c1-4-5-18-10-12-11-9(19-10)14-20(15,16)8-6(2)13-17-7(8)3/h4H,1,5H2,2-3H3,(H,11,14)
InChIKeyQWJFJRWAOIWCQT-UHFFFAOYSA-N
XLogP2.22
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100578806
2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100585073
3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide
CID 100727530
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100591850
N-(4-ethylsulfanylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110778642
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8003941
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594
2-(methanesulfonamido)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100595501
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide
CID 167891853
(2E,4E)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 18282914
N-(4-ethylphenyl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-amine
CID 7999607

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide (CID 100761214) is 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide is C=CCSc1nnc(NS(=O)(=O)c2c(C)noc2C)s1.
What is the InChIKey of 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide?
The InChIKey is QWJFJRWAOIWCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S3/c1-4-5-18-10-12-11-9(19-10)14-20(15,16)8-6(2)13-17-7(8)3/h4H,1,5H2,2-3H3,(H,11,14).
What are the key properties of 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 100761214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).