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

C15H16ClN3O5S4 — CID 40892566

IUPAC2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H16ClN3O5S4/c1-2-24-8-7-19-11-4-3-10(27(17,20)21)9-12(11)25-15(19)18-28(22,23)14-6-5-13(16)26-14/h3-6,9H,2,7-8H2,1H3,(H2,17,20,21)
InChIKeyWZZBWGWZJTUELX-UHFFFAOYSA-N
MW482.03 g/mol
LogP2.39
Rot. Bonds7

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

2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 40892566) has the molecular formula C15H16ClN3O5S4 and a molecular weight of 482.03 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID40892566
Molecular FormulaC15H16ClN3O5S4
Molecular Weight482.03 g/mol
Exact Mass480.97
IUPAC Name2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H16ClN3O5S4/c1-2-24-8-7-19-11-4-3-10(27(17,20)21)9-12(11)25-15(19)18-28(22,23)14-6-5-13(16)26-14/h3-6,9H,2,7-8H2,1H3,(H2,17,20,21)
InChIKeyWZZBWGWZJTUELX-UHFFFAOYSA-N
XLogP2.39
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892570
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892562
ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892596
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40892568
(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
CID 16937449
methyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892583
2-(5-chlorothiophen-2-yl)sulfonylimino-3-prop-2-ynyl-1,3-benzothiazole-6-sulfonamide
CID 40892616
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892552
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
CID 42524603

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide (CID 40892566) is 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide is CCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is WZZBWGWZJTUELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O5S4/c1-2-24-8-7-19-11-4-3-10(27(17,20)21)9-12(11)25-15(19)18-28(22,23)14-6-5-13(16)26-14/h3-6,9H,2,7-8H2,1H3,(H2,17,20,21).
What are the key properties of 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide?
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 482.03 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 40892566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).