N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide

C13H18N3O2S2+ — CID 135703100

IUPACN-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide
SMILESCN(C)/C=C/c1sc2cc(NS(C)(=O)=O)ccc2[n+]1C
InChIInChI=1S/C13H18N3O2S2/c1-15(2)8-7-13-16(3)11-6-5-10(9-12(11)19-13)14-20(4,17)18/h5-9,14H,1-4H3/q+1
InChIKeyDTOFBCPURRWKPA-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.63
Rot. Bonds4

About N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide

N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide (PubChem CID 135703100) has the molecular formula C13H18N3O2S2+ and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide
PubChem CID135703100
Molecular FormulaC13H18N3O2S2+
Molecular Weight312.44 g/mol
Exact Mass312.08
IUPAC NameN-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide
SMILESCN(C)/C=C/c1sc2cc(NS(C)(=O)=O)ccc2[n+]1C
InChIInChI=1S/C13H18N3O2S2/c1-15(2)8-7-13-16(3)11-6-5-10(9-12(11)19-13)14-20(4,17)18/h5-9,14H,1-4H3/q+1
InChIKeyDTOFBCPURRWKPA-UHFFFAOYSA-N
XLogP1.63
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium
CID 123959958
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
CID 100540910
N-(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)methanesulfonamide
CID 123560308
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
N-(2-ethyl-1-benzothiophen-5-yl)methanesulfonamide
CID 19754290
N-[4-[(E)-2-(propan-2-ylamino)ethenyl]phenyl]methanesulfonamide
CID 162345129
2,6-difluoro-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 35540385
N-[3-(methanesulfonamido)phenyl]formamide
CID 54434866
N-[3-[2-dimethylarsanylethyl(methyl)amino]phenyl]methanesulfonamide
CID 174776208
N-[4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156553
N'-hydroxy-3-(methanesulfonamido)benzenecarboximidamide
CID 23592571

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide?
The IUPAC name of N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide (CID 135703100) is N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide is CN(C)/C=C/c1sc2cc(NS(C)(=O)=O)ccc2[n+]1C.
What is the InChIKey of N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide?
The InChIKey is DTOFBCPURRWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O2S2/c1-15(2)8-7-13-16(3)11-6-5-10(9-12(11)19-13)14-20(4,17)18/h5-9,14H,1-4H3/q+1.
What are the key properties of N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide?
N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide has a molecular weight of 312.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(dimethylamino)ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]methanesulfonamide is sourced from PubChem (CID 135703100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).