ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate

C17H16N2O4S2 — CID 40849304

IUPACethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccccc1)n2C
InChIInChI=1S/C17H16N2O4S2/c1-3-23-16(20)12-9-10-14-15(11-12)24-17(19(14)2)18-25(21,22)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChIKeyDGFNNORSARGPBO-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.71
Rot. Bonds4

About ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 40849304) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID40849304
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Nameethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccccc1)n2C
InChIInChI=1S/C17H16N2O4S2/c1-3-23-16(20)12-9-10-14-15(11-12)24-17(19(14)2)18-25(21,22)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChIKeyDGFNNORSARGPBO-UHFFFAOYSA-N
XLogP2.71
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16937397
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892001
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3595597
methyl 2-(benzenesulfonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 40849394
ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4184469
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 40694898
ethyl 2-[(2Z)-2-(benzenesulfonylimino)-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16937097
(NZ)-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937128
ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 16938065
ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 40849384
ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 5103310

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate (CID 40849304) is ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccccc1)n2C.
What is the InChIKey of ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is DGFNNORSARGPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-3-23-16(20)12-9-10-14-15(11-12)24-17(19(14)2)18-25(21,22)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40849304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).