N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide

C25H25BrN4O4S2 — CID 44941877

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C25H25BrN4O4S2/c1-3-5-14-29(4-2)36(32,33)21-11-8-18(9-12-21)24(31)30(27-17-20-7-6-15-34-20)25-28-22-13-10-19(26)16-23(22)35-25/h6-13,15-17H,3-5,14H2,1-2H3/b27-17+
InChIKeyQRGGAFQVBMRATM-WPWMEQJKSA-N
MW589.54 g/mol
LogP6.14
Rot. Bonds10

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide (PubChem CID 44941877) has the molecular formula C25H25BrN4O4S2 and a molecular weight of 589.54 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide
PubChem CID44941877
Molecular FormulaC25H25BrN4O4S2
Molecular Weight589.54 g/mol
Exact Mass588.05
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C25H25BrN4O4S2/c1-3-5-14-29(4-2)36(32,33)21-11-8-18(9-12-21)24(31)30(27-17-20-7-6-15-34-20)25-28-22-13-10-19(26)16-23(22)35-25/h6-13,15-17H,3-5,14H2,1-2H3/b27-17+
InChIKeyQRGGAFQVBMRATM-WPWMEQJKSA-N
XLogP6.14
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 44941870
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,4,5-trimethoxybenzamide
CID 44941819
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
CID 44941588
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 44941859
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941727
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949202
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
CID 44941549
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43965973
4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944417
N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide
CID 44941441
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
CID 44941540
4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44943210

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide (CID 44941877) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide?
The InChIKey is QRGGAFQVBMRATM-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H25BrN4O4S2/c1-3-5-14-29(4-2)36(32,33)21-11-8-18(9-12-21)24(31)30(27-17-20-7-6-15-34-20)25-28-22-13-10-19(26)16-23(22)35-25/h6-13,15-17H,3-5,14H2,1-2H3/b27-17+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide has a molecular weight of 589.54 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-[(E)-furan-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44941877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).