4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide

C20H20N2O4S2 — CID 40700057

IUPAC4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCO4)cc1
InChIInChI=1S/C20H20N2O4S2/c1-3-24-14-6-4-13(5-7-14)19(23)21-20-22(8-9-27-2)15-10-16-17(26-12-25-16)11-18(15)28-20/h4-7,10-11H,3,8-9,12H2,1-2H3/b21-20-
InChIKeyBZEJRBSVMTZCDZ-MRCUWXFGSA-N
MW416.52 g/mol
LogP3.93
Rot. Bonds6

About 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide

4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide (PubChem CID 40700057) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
PubChem CID40700057
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCO4)cc1
InChIInChI=1S/C20H20N2O4S2/c1-3-24-14-6-4-13(5-7-14)19(23)21-20-22(8-9-27-2)15-10-16-17(26-12-25-16)11-18(15)28-20/h4-7,10-11H,3,8-9,12H2,1-2H3/b21-20-
InChIKeyBZEJRBSVMTZCDZ-MRCUWXFGSA-N
XLogP3.93
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 41126037
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 41126186
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007243
4-butoxy-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978744
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide
CID 30680588
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
2,4-dimethyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700060
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680592
4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 30680594
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide?
The IUPAC name of 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide (CID 40700057) is 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide.
What is the SMILES notation for 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide?
The canonical SMILES for 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide is CCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCO4)cc1.
What is the InChIKey of 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide?
The InChIKey is BZEJRBSVMTZCDZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-3-24-14-6-4-13(5-7-14)19(23)21-20-22(8-9-27-2)15-10-16-17(26-12-25-16)11-18(15)28-20/h4-7,10-11H,3,8-9,12H2,1-2H3/b21-20-.
What are the key properties of 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide?
4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide has a molecular weight of 416.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide is sourced from PubChem (CID 40700057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).