ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C19H19ClN2O5S2 — CID 40892001

IUPACethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccc(Cl)cc1)n2CCOC
InChIInChI=1S/C19H19ClN2O5S2/c1-3-27-18(23)13-4-9-16-17(12-13)28-19(22(16)10-11-26-2)21-29(24,25)15-7-5-14(20)6-8-15/h4-9,12H,3,10-11H2,1-2H3
InChIKeyVZDRWQLRUJAMKF-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.47
Rot. Bonds7

About ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 40892001) has the molecular formula C19H19ClN2O5S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID40892001
Molecular FormulaC19H19ClN2O5S2
Molecular Weight454.96 g/mol
Exact Mass454.04
IUPAC Nameethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccc(Cl)cc1)n2CCOC
InChIInChI=1S/C19H19ClN2O5S2/c1-3-27-18(23)13-4-9-16-17(12-13)28-19(22(16)10-11-26-2)21-29(24,25)15-7-5-14(20)6-8-15/h4-9,12H,3,10-11H2,1-2H3
InChIKeyVZDRWQLRUJAMKF-UHFFFAOYSA-N
XLogP3.47
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

(NZ)-4-chloro-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937639
ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 16938065
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide
CID 40892005
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
(NZ)-4-chloro-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937642
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892379
(NZ)-4-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937747
ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16937397
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 40892001) is ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccc(Cl)cc1)n2CCOC.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is VZDRWQLRUJAMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S2/c1-3-27-18(23)13-4-9-16-17(12-13)28-19(22(16)10-11-26-2)21-29(24,25)15-7-5-14(20)6-8-15/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 454.96 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40892001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).