ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate

C17H18N2O5S3 — CID 16938065

IUPACethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\S(=O)(=O)c1cccs1)n2CCOC
InChIInChI=1S/C17H18N2O5S3/c1-3-24-16(20)12-6-7-13-14(11-12)26-17(19(13)8-9-23-2)18-27(21,22)15-5-4-10-25-15/h4-7,10-11H,3,8-9H2,1-2H3/b18-17-
InChIKeySTTODSSEZKQBSW-ZCXUNETKSA-N
MW426.54 g/mol
LogP2.88
Rot. Bonds7

About ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate

ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate (PubChem CID 16938065) has the molecular formula C17H18N2O5S3 and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
PubChem CID16938065
Molecular FormulaC17H18N2O5S3
Molecular Weight426.54 g/mol
Exact Mass426.04
IUPAC Nameethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\S(=O)(=O)c1cccs1)n2CCOC
InChIInChI=1S/C17H18N2O5S3/c1-3-24-16(20)12-6-7-13-14(11-12)26-17(19(13)8-9-23-2)18-27(21,22)15-5-4-10-25-15/h4-7,10-11H,3,8-9H2,1-2H3/b18-17-
InChIKeySTTODSSEZKQBSW-ZCXUNETKSA-N
XLogP2.88
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892379
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892001
ethyl 3-(2-methoxyethyl)-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160531
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892439
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892489
ethyl 2-(4-ethylsulfanylbenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 41005163
ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892418
(NZ)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16938080
ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892417
ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4113943

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate (CID 16938065) is ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\S(=O)(=O)c1cccs1)n2CCOC.
What is the InChIKey of ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The InChIKey is STTODSSEZKQBSW-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H18N2O5S3/c1-3-24-16(20)12-6-7-13-14(11-12)26-17(19(13)8-9-23-2)18-27(21,22)15-5-4-10-25-15/h4-7,10-11H,3,8-9H2,1-2H3/b18-17-.
What are the key properties of ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16938065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).