N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide

C13H12N2O3S2 — CID 165090846

IUPACN-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC#Cc1cc(O)c2nc(C)sc2c1
InChIInChI=1S/C13H12N2O3S2/c1-3-20(17,18)14-6-4-5-10-7-11(16)13-12(8-10)19-9(2)15-13/h3,7-8,14,16H,1,6H2,2H3
InChIKeyIMIZBPBNCDPEGT-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.72
Rot. Bonds3

About N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide

N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide (PubChem CID 165090846) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide
PubChem CID165090846
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC NameN-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC#Cc1cc(O)c2nc(C)sc2c1
InChIInChI=1S/C13H12N2O3S2/c1-3-20(17,18)14-6-4-5-10-7-11(16)13-12(8-10)19-9(2)15-13/h3,7-8,14,16H,1,6H2,2H3
InChIKeyIMIZBPBNCDPEGT-UHFFFAOYSA-N
XLogP1.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
CID 165054486
6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol
CID 165011669
N-[[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-4-fluorophenyl]methyl]ethenesulfonamide
CID 138713874
N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide
CID 164981350
3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide
CID 165057903
N-[[7-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]-1H-indol-5-yl]methyl]ethenesulfonamide
CID 138714062
2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714057
N-(2-methyl-1,3-benzothiazol-6-yl)ethenesulfonamide
CID 143666508
2-amino-6-[3-(4-amino-2-methoxyanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714136
5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
CID 173161916
N-benzyl-2-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 165087662
2-amino-6-(3-piperazin-1-ylprop-1-ynyl)-1,3-benzothiazol-4-ol
CID 138713798

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide?
The IUPAC name of N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide (CID 165090846) is N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide.
What is the SMILES notation for N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide?
The canonical SMILES for N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide is C=CS(=O)(=O)NCC#Cc1cc(O)c2nc(C)sc2c1.
What is the InChIKey of N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide?
The InChIKey is IMIZBPBNCDPEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-3-20(17,18)14-6-4-5-10-7-11(16)13-12(8-10)19-9(2)15-13/h3,7-8,14,16H,1,6H2,2H3.
What are the key properties of N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide?
N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide has a molecular weight of 308.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]ethenesulfonamide is sourced from PubChem (CID 165090846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).