N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide

C23H28N2O4S2 — CID 42525155

IUPACN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H28N2O4S2/c1-5-29-14-13-25-21-18(27-3)11-12-19(28-4)22(21)31-23(25)24-20(26)15-16-7-9-17(10-8-16)30-6-2/h7-12H,5-6,13-15H2,1-4H3/b24-23-
InChIKeyQOQNCARRCSJWOP-VHXPQNKSSA-N
MW460.62 g/mol
LogP4.54
Rot. Bonds10

About N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide

N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 42525155) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID42525155
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC NameN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H28N2O4S2/c1-5-29-14-13-25-21-18(27-3)11-12-19(28-4)22(21)31-23(25)24-20(26)15-16-7-9-17(10-8-16)30-6-2/h7-12H,5-6,13-15H2,1-4H3/b24-23-
InChIKeyQOQNCARRCSJWOP-VHXPQNKSSA-N
XLogP4.54
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525066
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 2151019
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 42524758
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525090
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide
CID 41127031
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40509807
ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25408242
2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912280
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide
CID 42524492
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 41362730
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126906

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide (CID 42525155) is N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide is CCOCCn1/c(=N/C(=O)Cc2ccc(SCC)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is QOQNCARRCSJWOP-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-5-29-14-13-25-21-18(27-3)11-12-19(28-4)22(21)31-23(25)24-20(26)15-16-7-9-17(10-8-16)30-6-2/h7-12H,5-6,13-15H2,1-4H3/b24-23-.
What are the key properties of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide?
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 460.62 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 42525155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).