methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C21H18N2O5S — CID 41108087

IUPACmethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H18N2O5S/c1-3-8-23-15-6-5-14(20(25)26-2)11-18(15)29-21(23)22-19(24)10-13-4-7-16-17(9-13)28-12-27-16/h3-7,9,11H,1,8,10,12H2,2H3/b22-21-
InChIKeyXZXNVNYKNYTUTD-DQRAZIAOSA-N
MW410.45 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 41108087) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID41108087
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H18N2O5S/c1-3-8-23-15-6-5-14(20(25)26-2)11-18(15)29-21(23)22-19(24)10-13-4-7-16-17(9-13)28-12-27-16/h3-7,9,11H,1,8,10,12H2,2H3/b22-21-
InChIKeyXZXNVNYKNYTUTD-DQRAZIAOSA-N
XLogP3.07
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 16848368
ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41107961
methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5007826
methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4216620
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108111
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160540
methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4219693
2-(2,4-dimethylphenyl)-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 41019366

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 41108087) is methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is XZXNVNYKNYTUTD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-3-8-23-15-6-5-14(20(25)26-2)11-18(15)29-21(23)22-19(24)10-13-4-7-16-17(9-13)28-12-27-16/h3-7,9,11H,1,8,10,12H2,2H3/b22-21-.
What are the key properties of methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41108087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).