N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide

C22H26N2O5S3 — CID 41125174

IUPACN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccc(OC)cc1)n2CCSC
InChIInChI=1S/C22H26N2O5S3/c1-4-29-17-7-10-19-20(15-17)31-22(24(19)12-13-30-3)23-21(25)11-14-32(26,27)18-8-5-16(28-2)6-9-18/h5-10,15H,4,11-14H2,1-3H3/b23-22-
InChIKeyGJKLRFHTQDHDRQ-FCQUAONHSA-N
MW494.66 g/mol
LogP3.76
Rot. Bonds10

About N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide

N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 41125174) has the molecular formula C22H26N2O5S3 and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID41125174
Molecular FormulaC22H26N2O5S3
Molecular Weight494.66 g/mol
Exact Mass494.10
IUPAC NameN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccc(OC)cc1)n2CCSC
InChIInChI=1S/C22H26N2O5S3/c1-4-29-17-7-10-19-20(15-17)31-22(24(19)12-13-30-3)23-21(25)11-14-32(26,27)18-8-5-16(28-2)6-9-18/h5-10,15H,4,11-14H2,1-3H3/b23-22-
InChIKeyGJKLRFHTQDHDRQ-FCQUAONHSA-N
XLogP3.76
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide 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

2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124876
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951686
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408098
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41087581
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
CID 41125901
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125392
ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25408115

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide (CID 41125174) is N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide is CCOc1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccc(OC)cc1)n2CCSC.
What is the InChIKey of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is GJKLRFHTQDHDRQ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O5S3/c1-4-29-17-7-10-19-20(15-17)31-22(24(19)12-13-30-3)23-21(25)11-14-32(26,27)18-8-5-16(28-2)6-9-18/h5-10,15H,4,11-14H2,1-3H3/b23-22-.
What are the key properties of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 494.66 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 41125174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).