2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C20H16N2O4S — CID 41108111

IUPAC2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc(OC)ccc21
InChIInChI=1S/C20H16N2O4S/c1-3-8-22-15-6-5-14(24-2)11-18(15)27-20(22)21-19(23)10-13-4-7-16-17(9-13)26-12-25-16/h1,4-7,9,11H,8,10,12H2,2H3/b21-20-
InChIKeyOEOXIDZGLAEDSP-MRCUWXFGSA-N
MW380.43 g/mol
LogP2.74
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 41108111) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID41108111
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc(OC)ccc21
InChIInChI=1S/C20H16N2O4S/c1-3-8-22-15-6-5-14(24-2)11-18(15)27-20(22)21-19(23)10-13-4-7-16-17(9-13)26-12-25-16/h1,4-7,9,11H,8,10,12H2,2H3/b21-20-
InChIKeyOEOXIDZGLAEDSP-MRCUWXFGSA-N
XLogP2.74
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
2-(3-methoxyphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 16912542
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3553342
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912518
2-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108015
2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852079
ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700313
5-bromo-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945181
2-(3,4-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 41342909
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetamide
CID 4609221
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 41108111) is 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc(OC)ccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is OEOXIDZGLAEDSP-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-3-8-22-15-6-5-14(24-2)11-18(15)27-20(22)21-19(23)10-13-4-7-16-17(9-13)26-12-25-16/h1,4-7,9,11H,8,10,12H2,2H3/b21-20-.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 380.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 41108111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).