(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide

C18H20N2O5S3 — CID 16937019

IUPAC(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H20N2O5S3/c1-3-25-12-11-20-16-10-9-15(27(2,21)22)13-17(16)26-18(20)19-28(23,24)14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3/b19-18-
InChIKeyJWAUIRXEICTQTJ-HNENSFHCSA-N
MW440.57 g/mol
LogP2.43
Rot. Bonds7

About (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide

(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide (PubChem CID 16937019) has the molecular formula C18H20N2O5S3 and a molecular weight of 440.57 g/mol. Its IUPAC name is (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
PubChem CID16937019
Molecular FormulaC18H20N2O5S3
Molecular Weight440.57 g/mol
Exact Mass440.05
IUPAC Name(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H20N2O5S3/c1-3-25-12-11-20-16-10-9-15(27(2,21)22)13-17(16)26-18(20)19-28(23,24)14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3/b19-18-
InChIKeyJWAUIRXEICTQTJ-HNENSFHCSA-N
XLogP2.43
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.43
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

N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40849357
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
CID 16937449
4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892187
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849548
(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
CID 16937445
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,6-difluorobenzamide
CID 4095095
N-[3-(2-ethoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849546
N-[(2Z)-3-(2-ethoxyethyl)-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 16937867
(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 16937965
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide (CID 16937019) is (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide is CCOCCn1/c(=N/S(=O)(=O)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The InChIKey is JWAUIRXEICTQTJ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H20N2O5S3/c1-3-25-12-11-20-16-10-9-15(27(2,21)22)13-17(16)26-18(20)19-28(23,24)14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3/b19-18-.
What are the key properties of (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 16937019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).