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

C25H24BrN3O5S2 — CID 121045397

IUPACN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C25H24BrN3O5S2/c1-3-34-15-14-29-22-13-6-18(26)16-23(22)35-25(29)27-24(30)17-4-7-19(8-5-17)28-36(31,32)21-11-9-20(33-2)10-12-21/h4-13,16,28H,3,14-15H2,1-2H3/b27-25-
InChIKeyPZYFGPMXEWDEDU-RFBIWTDZSA-N
MW590.52 g/mol
LogP5.05
Rot. Bonds9

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

N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045397) has the molecular formula C25H24BrN3O5S2 and a molecular weight of 590.52 g/mol. Its IUPAC name is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID121045397
Molecular FormulaC25H24BrN3O5S2
Molecular Weight590.52 g/mol
Exact Mass589.03
IUPAC NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C25H24BrN3O5S2/c1-3-34-15-14-29-22-13-6-18(26)16-23(22)35-25(29)27-24(30)17-4-7-19(8-5-17)28-36(31,32)21-11-9-20(33-2)10-12-21/h4-13,16,28H,3,14-15H2,1-2H3/b27-25-
InChIKeyPZYFGPMXEWDEDU-RFBIWTDZSA-N
XLogP5.05
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045396
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045170
methyl 3-(2-ethoxyethyl)-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044127
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045406
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044537
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
CID 5063208
ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 121045433
methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121043363
ethyl 2-[6-methoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121044166
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043372

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045397) is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is PZYFGPMXEWDEDU-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H24BrN3O5S2/c1-3-34-15-14-29-22-13-6-18(26)16-23(22)35-25(29)27-24(30)17-4-7-19(8-5-17)28-36(31,32)21-11-9-20(33-2)10-12-21/h4-13,16,28H,3,14-15H2,1-2H3/b27-25-.
What are the key properties of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 590.52 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).