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

C18H20N2O5S3 — CID 40892379

IUPACethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1c(=NS(=O)(=O)c2cccs2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H20N2O5S3/c1-3-24-10-9-20-14-8-7-13(17(21)25-4-2)12-15(14)27-18(20)19-28(22,23)16-6-5-11-26-16/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyBPWJACMLZUGCNT-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.27
Rot. Bonds8

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

ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate (PubChem CID 40892379) has the molecular formula C18H20N2O5S3 and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
PubChem CID40892379
Molecular FormulaC18H20N2O5S3
Molecular Weight440.57 g/mol
Exact Mass440.05
IUPAC Nameethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1c(=NS(=O)(=O)c2cccs2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H20N2O5S3/c1-3-24-10-9-20-14-8-7-13(17(21)25-4-2)12-15(14)27-18(20)19-28(22,23)16-6-5-11-26-16/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyBPWJACMLZUGCNT-UHFFFAOYSA-N
XLogP3.27
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 16938065
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
(NZ)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16938080
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892001
methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892439
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975
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
ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3275298
ethyl 2-(6-methoxy-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892418
ethyl 2-(6-sulfamoyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892417

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate (CID 40892379) is ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate is CCOCCn1c(=NS(=O)(=O)c2cccs2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
The InChIKey is BPWJACMLZUGCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S3/c1-3-24-10-9-20-14-8-7-13(17(21)25-4-2)12-15(14)27-18(20)19-28(22,23)16-6-5-11-26-16/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40892379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).