3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide

C25H25N3O4S2 — CID 121041707

IUPAC3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(C)ccc21
InChIInChI=1S/C25H25N3O4S2/c1-3-32-15-14-28-22-13-12-18(2)16-23(22)33-25(28)26-24(29)19-8-7-9-20(17-19)27-34(30,31)21-10-5-4-6-11-21/h4-13,16-17,27H,3,14-15H2,1-2H3/b26-25-
InChIKeyMYOZWRPEKPYPDI-QPLCGJKRSA-N
MW495.63 g/mol
LogP4.59
Rot. Bonds8

About 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide

3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 121041707) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID121041707
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Name3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(C)ccc21
InChIInChI=1S/C25H25N3O4S2/c1-3-32-15-14-28-22-13-12-18(2)16-23(22)33-25(28)26-24(29)19-8-7-9-20(17-19)27-34(30,31)21-10-5-4-6-11-21/h4-13,16-17,27H,3,14-15H2,1-2H3/b26-25-
InChIKeyMYOZWRPEKPYPDI-QPLCGJKRSA-N
XLogP4.59
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042512
ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 121042959
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042116
3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121042970
3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121041699
methyl 3-(2-ethoxyethyl)-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044127
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004554
ethyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121041750
N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043372
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121042565
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042120

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide (CID 121041707) is 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(C)ccc21.
What is the InChIKey of 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is MYOZWRPEKPYPDI-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-3-32-15-14-28-22-13-12-18(2)16-23(22)33-25(28)26-24(29)19-8-7-9-20(17-19)27-34(30,31)21-10-5-4-6-11-21/h4-13,16-17,27H,3,14-15H2,1-2H3/b26-25-.
What are the key properties of 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?
3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 495.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 121041707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).