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

C26H34BrN3O4S2 — CID 5063208

IUPACN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CCOCC)cc1
InChIInChI=1S/C26H34BrN3O4S2/c1-4-7-15-29(16-8-5-2)36(32,33)22-12-9-20(10-13-22)25(31)28-26-30(17-18-34-6-3)23-14-11-21(27)19-24(23)35-26/h9-14,19H,4-8,15-18H2,1-3H3/b28-26-
InChIKeyKWBYGJPXRYYJRT-SGEDCAFJSA-N
MW596.61 g/mol
LogP5.83
Rot. Bonds13

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

N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide (PubChem CID 5063208) has the molecular formula C26H34BrN3O4S2 and a molecular weight of 596.61 g/mol. Its IUPAC name is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
PubChem CID5063208
Molecular FormulaC26H34BrN3O4S2
Molecular Weight596.61 g/mol
Exact Mass595.12
IUPAC NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CCOCC)cc1
InChIInChI=1S/C26H34BrN3O4S2/c1-4-7-15-29(16-8-5-2)36(32,33)22-12-9-20(10-13-22)25(31)28-26-30(17-18-34-6-3)23-14-11-21(27)19-24(23)35-26/h9-14,19H,4-8,15-18H2,1-3H3/b28-26-
InChIKeyKWBYGJPXRYYJRT-SGEDCAFJSA-N
XLogP5.83
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5065596
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 3456234
4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3576950
4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3432500
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717
4-(dibutylsulfamoyl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984161
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 43984735
4-(dibutylsulfamoyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983805
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 4990493
4-[butyl(ethyl)sulfamoyl]-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984160
ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4117577
4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939423

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide?
The IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide (CID 5063208) is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide.
What is the SMILES notation for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide?
The canonical SMILES for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CCOCC)cc1.
What is the InChIKey of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide?
The InChIKey is KWBYGJPXRYYJRT-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H34BrN3O4S2/c1-4-7-15-29(16-8-5-2)36(32,33)22-12-9-20(10-13-22)25(31)28-26-30(17-18-34-6-3)23-14-11-21(27)19-24(23)35-26/h9-14,19H,4-8,15-18H2,1-3H3/b28-26-.
What are the key properties of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide?
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide has a molecular weight of 596.61 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide is sourced from PubChem (CID 5063208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).