N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide

C20H23N3O6S2 — CID 16848956

IUPACN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O6S2/c1-4-29-10-9-23-16-7-6-14(31(21,25)26)12-18(16)30-20(23)22-19(24)15-11-13(27-2)5-8-17(15)28-3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,21,25,26)/b22-20-
InChIKeyIQTNICJWMXRODY-XDOYNYLZSA-N
MW465.55 g/mol
LogP2.14
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide (PubChem CID 16848956) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
PubChem CID16848956
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O6S2/c1-4-29-10-9-23-16-7-6-14(31(21,25)26)12-18(16)30-20(23)22-19(24)15-11-13(27-2)5-8-17(15)28-3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,21,25,26)/b22-20-
InChIKeyIQTNICJWMXRODY-XDOYNYLZSA-N
XLogP2.14
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.14
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

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]-3,5-dimethoxybenzamide
CID 4072917
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16848973
2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 16848947
(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
CID 16937449
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 3511349
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
CID 42524603
5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848926
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide
CID 16799622

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide (CID 16848956) is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide is CCOCCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide?
The InChIKey is IQTNICJWMXRODY-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-4-29-10-9-23-16-7-6-14(31(21,25)26)12-18(16)30-20(23)22-19(24)15-11-13(27-2)5-8-17(15)28-3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,21,25,26)/b22-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide?
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide has a molecular weight of 465.55 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide is sourced from PubChem (CID 16848956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).