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

C21H23FN2O2S3 — CID 41125145

IUPACN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(F)cc1)n2CCSC
InChIInChI=1S/C21H23FN2O2S3/c1-3-26-16-6-9-18-19(14-16)29-21(24(18)11-13-27-2)23-20(25)10-12-28-17-7-4-15(22)5-8-17/h4-9,14H,3,10-13H2,1-2H3/b23-21-
InChIKeyOCSAFLCZGLTIBB-LNVKXUELSA-N
MW450.63 g/mol
LogP5.21
Rot. Bonds9

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

N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 41125145) has the molecular formula C21H23FN2O2S3 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID41125145
Molecular FormulaC21H23FN2O2S3
Molecular Weight450.63 g/mol
Exact Mass450.09
IUPAC NameN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(F)cc1)n2CCSC
InChIInChI=1S/C21H23FN2O2S3/c1-3-26-16-6-9-18-19(14-16)29-21(24(18)11-13-27-2)23-20(25)10-12-28-17-7-4-15(22)5-8-17/h4-9,14H,3,10-13H2,1-2H3/b23-21-
InChIKeyOCSAFLCZGLTIBB-LNVKXUELSA-N
XLogP5.21
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
CID 30680409
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125374
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342764
3-(4-chlorophenyl)sulfanyl-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984441
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984565
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408186
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960521
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide (CID 41125145) is N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide is CCOc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(F)cc1)n2CCSC.
What is the InChIKey of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is OCSAFLCZGLTIBB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23FN2O2S3/c1-3-26-16-6-9-18-19(14-16)29-21(24(18)11-13-27-2)23-20(25)10-12-28-17-7-4-15(22)5-8-17/h4-9,14H,3,10-13H2,1-2H3/b23-21-.
What are the key properties of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide?
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 450.63 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 41125145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).