ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

C18H19ClN2O5S3 — CID 40892560

IUPACethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H19ClN2O5S3/c1-3-25-10-9-21-13-6-5-12(17(22)26-4-2)11-14(13)27-18(21)20-29(23,24)16-8-7-15(19)28-16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyJSEODKVOWMYQRN-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 40892560) has the molecular formula C18H19ClN2O5S3 and a molecular weight of 475.01 g/mol. Its IUPAC name is ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID40892560
Molecular FormulaC18H19ClN2O5S3
Molecular Weight475.01 g/mol
Exact Mass474.01
IUPAC Nameethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H19ClN2O5S3/c1-3-25-10-9-21-13-6-5-12(17(22)26-4-2)11-14(13)27-18(21)20-29(23,24)16-8-7-15(19)28-16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyJSEODKVOWMYQRN-UHFFFAOYSA-N
XLogP3.92
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.92
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 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892590
ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892379
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40892568
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892570
5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892562
ethyl (2Z)-3-(2-methoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 16938065
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
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975
ethyl 2-[(2Z)-6-chloro-2-(5-chlorothiophen-2-yl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938320
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16938321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 40892560) is ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is JSEODKVOWMYQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S3/c1-3-25-10-9-21-13-6-5-12(17(22)26-4-2)11-14(13)27-18(21)20-29(23,24)16-8-7-15(19)28-16/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 475.01 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40892560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).