N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide

C27H29N3O5S2 — CID 43979952

IUPACN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C27H29N3O5S2/c1-5-35-15-14-30-24-16-18(2)19(3)17-25(24)36-27(30)28-26(31)22-8-6-7-9-23(22)29-37(32,33)21-12-10-20(34-4)11-13-21/h6-13,16-17,29H,5,14-15H2,1-4H3/b28-27-
InChIKeyXSJXGFTUXPPLJJ-DQSJHHFOSA-N
MW539.68 g/mol
LogP4.91
Rot. Bonds9

About N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide

N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 43979952) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID43979952
Molecular FormulaC27H29N3O5S2
Molecular Weight539.68 g/mol
Exact Mass539.15
IUPAC NameN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C27H29N3O5S2/c1-5-35-15-14-30-24-16-18(2)19(3)17-25(24)36-27(30)28-26(31)22-8-6-7-9-23(22)29-37(32,33)21-12-10-20(34-4)11-13-21/h6-13,16-17,29H,5,14-15H2,1-4H3/b28-27-
InChIKeyXSJXGFTUXPPLJJ-DQSJHHFOSA-N
XLogP4.91
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide with MolForge

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Related Compounds

methyl 2-[2-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43979993
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004542
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40886670
ethyl 2-[6-methoxy-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3438606
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4113944
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045397
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide
CID 16799622
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 43979960
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045396
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4247487
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863356

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 43979952) is N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide is CCOCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is XSJXGFTUXPPLJJ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-5-35-15-14-30-24-16-18(2)19(3)17-25(24)36-27(30)28-26(31)22-8-6-7-9-23(22)29-37(32,33)21-12-10-20(34-4)11-13-21/h6-13,16-17,29H,5,14-15H2,1-4H3/b28-27-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide?
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 539.68 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43979952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).