5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

C17H19ClN2O4S3 — CID 40892570

IUPAC5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(OCC)ccc21
InChIInChI=1S/C17H19ClN2O4S3/c1-3-23-10-9-20-13-6-5-12(24-4-2)11-14(13)25-17(20)19-27(21,22)16-8-7-15(18)26-16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyWUFJPAUWOKJRMJ-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.14
Rot. Bonds8

About 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 40892570) has the molecular formula C17H19ClN2O4S3 and a molecular weight of 447.00 g/mol. Its IUPAC name is 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
PubChem CID40892570
Molecular FormulaC17H19ClN2O4S3
Molecular Weight447.00 g/mol
Exact Mass446.02
IUPAC Name5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(OCC)ccc21
InChIInChI=1S/C17H19ClN2O4S3/c1-3-23-10-9-20-13-6-5-12(24-4-2)11-14(13)25-17(20)19-27(21,22)16-8-7-15(18)26-16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyWUFJPAUWOKJRMJ-UHFFFAOYSA-N
XLogP4.14
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892562
(NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16841667
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40892568
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 16938325
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849548
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892552
5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892574
(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
CID 16937445
(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938334
5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892645

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (CID 40892570) is 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is CCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(OCC)ccc21.
What is the InChIKey of 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is WUFJPAUWOKJRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S3/c1-3-23-10-9-20-13-6-5-12(24-4-2)11-14(13)25-17(20)19-27(21,22)16-8-7-15(18)26-16/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 447.00 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 40892570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).