N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide

C21H24N2O3S3 — CID 41126001

IUPACN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2c(C)cc(C)cc2n1CCSC
InChIInChI=1S/C21H24N2O3S3/c1-5-29(25,26)18-9-7-6-8-16(18)20(24)22-21-23(10-11-27-4)17-13-14(2)12-15(3)19(17)28-21/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-
InChIKeyQBRKFHHWBPCWPC-DQRAZIAOSA-N
MW448.64 g/mol
LogP4.22
Rot. Bonds6

About N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide (PubChem CID 41126001) has the molecular formula C21H24N2O3S3 and a molecular weight of 448.64 g/mol. Its IUPAC name is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide
PubChem CID41126001
Molecular FormulaC21H24N2O3S3
Molecular Weight448.64 g/mol
Exact Mass448.09
IUPAC NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2c(C)cc(C)cc2n1CCSC
InChIInChI=1S/C21H24N2O3S3/c1-5-29(25,26)18-9-7-6-8-16(18)20(24)22-21-23(10-11-27-4)17-13-14(2)12-15(3)19(17)28-21/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-
InChIKeyQBRKFHHWBPCWPC-DQRAZIAOSA-N
XLogP4.22
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42524390
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125927
2,5-dichloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680555
4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125930
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
CID 41125937
N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 41136849
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125933
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 30680554
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41126019
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
CID 41125957
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345

Frequently Asked Questions

What is the IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide?
The IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide (CID 41126001) is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide.
What is the SMILES notation for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide?
The canonical SMILES for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2c(C)cc(C)cc2n1CCSC.
What is the InChIKey of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide?
The InChIKey is QBRKFHHWBPCWPC-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S3/c1-5-29(25,26)18-9-7-6-8-16(18)20(24)22-21-23(10-11-27-4)17-13-14(2)12-15(3)19(17)28-21/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-.
What are the key properties of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide?
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide has a molecular weight of 448.64 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide is sourced from PubChem (CID 41126001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).