methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate

C20H18N2O5S — CID 142713276

IUPACmethyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)OC)n1/c(=N/C(=O)c2ccc3c(c2)OCO3)sc2ccccc21
InChIInChI=1S/C20H18N2O5S/c1-3-13(19(24)25-2)22-14-6-4-5-7-17(14)28-20(22)21-18(23)12-8-9-15-16(10-12)27-11-26-15/h4-10,13H,3,11H2,1-2H3/b21-20-
InChIKeyGHSJUQORGSYPOA-MRCUWXFGSA-N
MW398.44 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate

methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate (PubChem CID 142713276) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
PubChem CID142713276
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)OC)n1/c(=N/C(=O)c2ccc3c(c2)OCO3)sc2ccccc21
InChIInChI=1S/C20H18N2O5S/c1-3-13(19(24)25-2)22-14-6-4-5-7-17(14)28-20(22)21-18(23)12-8-9-15-16(10-12)27-11-26-15/h4-10,13H,3,11H2,1-2H3/b21-20-
InChIKeyGHSJUQORGSYPOA-MRCUWXFGSA-N
XLogP3.30
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate with MolForge

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Related Compounds

methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 89461318
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
CID 71542677
methyl 2-[6-(hydroxymethyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461325
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41106837
ethyl 2-(1,3-benzodioxole-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40959673
methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate?
The IUPAC name of methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate (CID 142713276) is methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate.
What is the SMILES notation for methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate?
The canonical SMILES for methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate is CCC(C(=O)OC)n1/c(=N/C(=O)c2ccc3c(c2)OCO3)sc2ccccc21.
What is the InChIKey of methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate?
The InChIKey is GHSJUQORGSYPOA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-3-13(19(24)25-2)22-14-6-4-5-7-17(14)28-20(22)21-18(23)12-8-9-15-16(10-12)27-11-26-15/h4-10,13H,3,11H2,1-2H3/b21-20-.
What are the key properties of methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate?
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 398.44 g/mol, XLogP of 3.30, 4 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-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 142713276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).