N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide

C20H22N2O4S2 — CID 40509807

IUPACN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C20H22N2O4S2/c1-24-12-11-22-17-15(25-2)9-10-16(26-3)18(17)28-20(22)21-19(23)13-5-7-14(27-4)8-6-13/h5-10H,11-12H2,1-4H3/b21-20-
InChIKeyFWZSBGRDFCSOOR-MRCUWXFGSA-N
MW418.54 g/mol
LogP3.83
Rot. Bonds7

About N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide (PubChem CID 40509807) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
PubChem CID40509807
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC NameN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C20H22N2O4S2/c1-24-12-11-22-17-15(25-2)9-10-16(26-3)18(17)28-20(22)21-19(23)13-5-7-14(27-4)8-6-13/h5-10H,11-12H2,1-4H3/b21-20-
InChIKeyFWZSBGRDFCSOOR-MRCUWXFGSA-N
XLogP3.83
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide 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-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525066
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 8610606
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 121055406
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
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)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfanylbenzamide
CID 41127031
4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 91896481
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40952062
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2150817
4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885349

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide?
The IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide (CID 40509807) is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide is COCCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide?
The InChIKey is FWZSBGRDFCSOOR-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-24-12-11-22-17-15(25-2)9-10-16(26-3)18(17)28-20(22)21-19(23)13-5-7-14(27-4)8-6-13/h5-10H,11-12H2,1-4H3/b21-20-.
What are the key properties of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide?
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide has a molecular weight of 418.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide is sourced from PubChem (CID 40509807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).