4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

C25H24BrN3O3S2 — CID 4124533

IUPAC4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CC)cc1
InChIInChI=1S/C25H24BrN3O3S2/c1-3-28(17-18-8-6-5-7-9-18)34(31,32)21-13-10-19(11-14-21)24(30)27-25-29(4-2)22-15-12-20(26)16-23(22)33-25/h5-16H,3-4,17H2,1-2H3/b27-25-
InChIKeyYGOXNRNNZNRQJW-RFBIWTDZSA-N
MW558.52 g/mol
LogP5.44
Rot. Bonds7

About 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4124533) has the molecular formula C25H24BrN3O3S2 and a molecular weight of 558.52 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4124533
Molecular FormulaC25H24BrN3O3S2
Molecular Weight558.52 g/mol
Exact Mass557.04
IUPAC Name4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CC)cc1
InChIInChI=1S/C25H24BrN3O3S2/c1-3-28(17-18-8-6-5-7-9-18)34(31,32)21-13-10-19(11-14-21)24(30)27-25-29(4-2)22-15-12-20(26)16-23(22)33-25/h5-16H,3-4,17H2,1-2H3/b27-25-
InChIKeyYGOXNRNNZNRQJW-RFBIWTDZSA-N
XLogP5.44
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4106502
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 2152677
4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985156
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509
methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152608
methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3397967
ethyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 5054994
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893
ethyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152626
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 43984735
4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 43979397
4-acetyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2104756

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4124533) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CC)cc1.
What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is YGOXNRNNZNRQJW-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H24BrN3O3S2/c1-3-28(17-18-8-6-5-7-9-18)34(31,32)21-13-10-19(11-14-21)24(30)27-25-29(4-2)22-15-12-20(26)16-23(22)33-25/h5-16H,3-4,17H2,1-2H3/b27-25-.
What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 558.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4124533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).