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

C23H28N2O2S3 — CID 30680445

IUPACN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCCSc1ccc(C)cc1)n2CCSC
InChIInChI=1S/C23H28N2O2S3/c1-4-27-18-9-12-20-21(16-18)30-23(25(20)13-15-28-3)24-22(26)6-5-14-29-19-10-7-17(2)8-11-19/h7-12,16H,4-6,13-15H2,1-3H3/b24-23-
InChIKeyKNJQTWBCBBGKBK-VHXPQNKSSA-N
MW460.69 g/mol
LogP5.77
Rot. Bonds10

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

N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide (PubChem CID 30680445) has the molecular formula C23H28N2O2S3 and a molecular weight of 460.69 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
PubChem CID30680445
Molecular FormulaC23H28N2O2S3
Molecular Weight460.69 g/mol
Exact Mass460.13
IUPAC NameN-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCCSc1ccc(C)cc1)n2CCSC
InChIInChI=1S/C23H28N2O2S3/c1-4-27-18-9-12-20-21(16-18)30-23(25(20)13-15-28-3)24-22(26)6-5-14-29-19-10-7-17(2)8-11-19/h7-12,16H,4-6,13-15H2,1-3H3/b24-23-
InChIKeyKNJQTWBCBBGKBK-VHXPQNKSSA-N
XLogP5.77
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide 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]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984565
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342764
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
CID 30680409
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The IUPAC name of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide (CID 30680445) is N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The canonical SMILES for N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide is CCOc1ccc2c(c1)s/c(=N\C(=O)CCCSc1ccc(C)cc1)n2CCSC.
What is the InChIKey of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The InChIKey is KNJQTWBCBBGKBK-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O2S3/c1-4-27-18-9-12-20-21(16-18)30-23(25(20)13-15-28-3)24-22(26)6-5-14-29-19-10-7-17(2)8-11-19/h7-12,16H,4-6,13-15H2,1-3H3/b24-23-.
What are the key properties of N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 460.69 g/mol, XLogP of 5.77, 10 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]-4-(4-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 30680445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).