(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide

C18H21N3O6S3 — CID 16937449

IUPAC(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H21N3O6S3/c1-3-27-11-10-21-16-9-8-15(29(19,22)23)12-17(16)28-18(21)20-30(24,25)14-6-4-13(26-2)5-7-14/h4-9,12H,3,10-11H2,1-2H3,(H2,19,22,23)/b20-18-
InChIKeyKMJPZHXZOYUZRZ-ZZEZOPTASA-N
MW471.58 g/mol
LogP1.68
Rot. Bonds8

About (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide

(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide (PubChem CID 16937449) has the molecular formula C18H21N3O6S3 and a molecular weight of 471.58 g/mol. Its IUPAC name is (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
PubChem CID16937449
Molecular FormulaC18H21N3O6S3
Molecular Weight471.58 g/mol
Exact Mass471.06
IUPAC Name(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H21N3O6S3/c1-3-27-11-10-21-16-9-8-15(29(19,22)23)12-17(16)28-18(21)20-30(24,25)14-6-4-13(26-2)5-7-14/h4-9,12H,3,10-11H2,1-2H3,(H2,19,22,23)/b20-18-
InChIKeyKMJPZHXZOYUZRZ-ZZEZOPTASA-N
XLogP1.68
TPSA130.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.68
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

(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
CID 16937445
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 4072917
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849548
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4247487
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide (CID 16937449) is (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide is CCOCCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide?
The InChIKey is KMJPZHXZOYUZRZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H21N3O6S3/c1-3-27-11-10-21-16-9-8-15(29(19,22)23)12-17(16)28-18(21)20-30(24,25)14-6-4-13(26-2)5-7-14/h4-9,12H,3,10-11H2,1-2H3,(H2,19,22,23)/b20-18-.
What are the key properties of (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide?
(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide has a molecular weight of 471.58 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 16937449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).