3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide

C14H14N4O3S4 — CID 100727530

IUPAC3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)s1
InChIInChI=1S/C14H14N4O3S4/c1-3-7-22-13-16-15-12(24-13)17-25(20,21)9-5-6-10-11(8-9)23-14(19)18(10)4-2/h3,5-6,8H,1,4,7H2,2H3,(H,15,17)
InChIKeyTUDBTWSCOBLEFW-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.01
Rot. Bonds7

About 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide

3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 100727530) has the molecular formula C14H14N4O3S4 and a molecular weight of 414.56 g/mol. Its IUPAC name is 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide
PubChem CID100727530
Molecular FormulaC14H14N4O3S4
Molecular Weight414.56 g/mol
Exact Mass413.99
IUPAC Name3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)s1
InChIInChI=1S/C14H14N4O3S4/c1-3-7-22-13-16-15-12(24-13)17-25(20,21)9-5-6-10-11(8-9)23-14(19)18(10)4-2/h3,5-6,8H,1,4,7H2,2H3,(H,15,17)
InChIKeyTUDBTWSCOBLEFW-UHFFFAOYSA-N
XLogP3.01
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100757150
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100757186
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100734285
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100591850
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100500053
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723396
4-methoxy-2,6-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100578806
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726608

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide (CID 100727530) is 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide is C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)s1.
What is the InChIKey of 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is TUDBTWSCOBLEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S4/c1-3-7-22-13-16-15-12(24-13)17-25(20,21)9-5-6-10-11(8-9)23-14(19)18(10)4-2/h3,5-6,8H,1,4,7H2,2H3,(H,15,17).
What are the key properties of 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide?
3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 414.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100727530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).