2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate

C29H31ClN3O8S3+ — CID 54033945

IUPAC2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
SMILESCCO/C(=C/c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)[O-])CC.Cc1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O
InChIInChI=1S/C18H19NO5S.C11H11ClN2O3S2/c1-3-14(23-4-2)11-17-19(12-25(20,21)22)18-15-8-6-5-7-13(15)9-10-16(18)24-17;1-7-14(6-11(15)13-19(2,16)17)9-5-8(12)3-4-10(9)18-7/h5-11H,3-4,12H2,1-2H3;3-5H,6H2,1-2H3/p+1/b14-11+;
InChIKeyXIONGOGMEWAKLM-JHGYPSGKSA-O
MW681.23 g/mol
LogP4.39
Rot. Bonds9

About 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate

2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate (PubChem CID 54033945) has the molecular formula C29H31ClN3O8S3+ and a molecular weight of 681.23 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
PubChem CID54033945
Molecular FormulaC29H31ClN3O8S3+
Molecular Weight681.23 g/mol
Exact Mass680.10
IUPAC Name2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
SMILESCCO/C(=C/c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)[O-])CC.Cc1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O
InChIInChI=1S/C18H19NO5S.C11H11ClN2O3S2/c1-3-14(23-4-2)11-17-19(12-25(20,21)22)18-15-8-6-5-7-13(15)9-10-16(18)24-17;1-7-14(6-11(15)13-19(2,16)17)9-5-8(12)3-4-10(9)18-7/h5-11H,3-4,12H2,1-2H3;3-5H,6H2,1-2H3/p+1/b14-11+;
InChIKeyXIONGOGMEWAKLM-JHGYPSGKSA-O
XLogP4.39
TPSA150.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-fluoro-2-[2-[[1-[4-(methanesulfonamido)-4-oxobutyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-N-methylsulfonylbutanamide
CID 60098366
3-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 60098373
3-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 60098374
3-[2-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 60098393
3-[2-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 60098394
4-[(2E)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 9809903
sodium 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 14069817
N-[2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethoxy]-5-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]-3-(1,3-benzothiazol-2-ylmethoxy)benzamide
CID 19611562
4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 20587475
3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 20587476
3-[2-[(E)-2-[(Z)-[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 20587477
3-[(2Z)-5-chloro-2-[(2E)-2-[[3-(3-oxidoperoxysulfanylpropyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 20600297

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The IUPAC name of 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate (CID 54033945) is 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate.
What is the SMILES notation for 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The canonical SMILES for 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate is CCO/C(=C/c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)[O-])CC.Cc1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The InChIKey is XIONGOGMEWAKLM-JHGYPSGKSA-O. The full InChI is InChI=1S/C18H19NO5S.C11H11ClN2O3S2/c1-3-14(23-4-2)11-17-19(12-25(20,21)22)18-15-8-6-5-7-13(15)9-10-16(18)24-17;1-7-14(6-11(15)13-19(2,16)17)9-5-8(12)3-4-10(9)18-7/h5-11H,3-4,12H2,1-2H3;3-5H,6H2,1-2H3/p+1/b14-11+;.
What are the key properties of 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate has a molecular weight of 681.23 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylacetamide;[2-[(E)-2-ethoxybut-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 54033945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).