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

C23H28N2O4S2 — CID 41127031

IUPACN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(SC(C)C)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H28N2O4S2/c1-6-29-13-12-25-20-18(27-4)10-11-19(28-5)21(20)31-23(25)24-22(26)16-8-7-9-17(14-16)30-15(2)3/h7-11,14-15H,6,12-13H2,1-5H3/b24-23-
InChIKeyVNBAKDBAGGBLNT-VHXPQNKSSA-N
MW460.62 g/mol
LogP5.00
Rot. Bonds9

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

N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide (PubChem CID 41127031) 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]-3-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide
PubChem CID41127031
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC NameN-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(SC(C)C)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H28N2O4S2/c1-6-29-13-12-25-20-18(27-4)10-11-19(28-5)21(20)31-23(25)24-22(26)16-8-7-9-17(14-16)30-15(2)3/h7-11,14-15H,6,12-13H2,1-5H3/b24-23-
InChIKeyVNBAKDBAGGBLNT-VHXPQNKSSA-N
XLogP5.00
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 55.00
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-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide
CID 42524492
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524476
methyl 2-[4,7-dimethoxy-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951869
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694942
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 41203229
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40509807
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41202754
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
CID 42525155
3-butoxy-N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 41203011
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide (CID 41127031) is N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide is CCOCCn1/c(=N/C(=O)c2cccc(SC(C)C)c2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide?
The InChIKey is VNBAKDBAGGBLNT-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-6-29-13-12-25-20-18(27-4)10-11-19(28-5)21(20)31-23(25)24-22(26)16-8-7-9-17(14-16)30-15(2)3/h7-11,14-15H,6,12-13H2,1-5H3/b24-23-.
What are the key properties of N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide?
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide has a molecular weight of 460.62 g/mol, XLogP of 5.00, 9 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]-3-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 41127031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).