N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

C21H23N3O3S2 — CID 41235566

IUPACN-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c12
InChIInChI=1S/C21H23N3O3S2/c1-3-15-7-6-8-18-19(15)23(2)21(28-18)22-20(25)16-9-11-17(12-10-16)29(26,27)24-13-4-5-14-24/h6-12H,3-5,13-14H2,1-2H3/b22-21-
InChIKeyOSAPOAYRYFHUOO-DQRAZIAOSA-N
MW429.57 g/mol
LogP3.33
Rot. Bonds4

About N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 41235566) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID41235566
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c12
InChIInChI=1S/C21H23N3O3S2/c1-3-15-7-6-8-18-19(15)23(2)21(28-18)22-20(25)16-9-11-17(12-10-16)29(26,27)24-13-4-5-14-24/h6-12H,3-5,13-14H2,1-2H3/b22-21-
InChIKeyOSAPOAYRYFHUOO-DQRAZIAOSA-N
XLogP3.33
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide 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

4-(azepan-1-ylsulfonyl)-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612440
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4686327
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41235670
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5082807
4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4147162
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide
CID 43947597
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4649640
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41048061
4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388053
4-[cyclopentyl(methyl)sulfamoyl]-N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43947437

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 41235566) is N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is CCc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c12.
What is the InChIKey of N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OSAPOAYRYFHUOO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-3-15-7-6-8-18-19(15)23(2)21(28-18)22-20(25)16-9-11-17(12-10-16)29(26,27)24-13-4-5-14-24/h6-12H,3-5,13-14H2,1-2H3/b22-21-.
What are the key properties of N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 429.57 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41235566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).