methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate

C19H18N2O4S — CID 11824813

IUPACmethyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate
SMILESCCOC(=O)C(Cc1ccc(C(=O)OC)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(23)15(14-8-9-16-17(11-14)21-26-20-16)10-12-4-6-13(7-5-12)18(22)24-2/h4-9,11,15H,3,10H2,1-2H3
InChIKeyPCQAINYAIOMKMB-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate

methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate (PubChem CID 11824813) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate
PubChem CID11824813
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate
SMILESCCOC(=O)C(Cc1ccc(C(=O)OC)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(23)15(14-8-9-16-17(11-14)21-26-20-16)10-12-4-6-13(7-5-12)18(22)24-2/h4-9,11,15H,3,10H2,1-2H3
InChIKeyPCQAINYAIOMKMB-UHFFFAOYSA-N
XLogP3.37
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxobutanoate
CID 19364008
ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)pyridin-1-ium-4-carboxylate bromide
CID 21233430
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
CID 70909503
2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 151983054
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
CID 71252299

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate (CID 11824813) is methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate is CCOC(=O)C(Cc1ccc(C(=O)OC)cc1)c1ccc2nsnc2c1.
What is the InChIKey of methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate?
The InChIKey is PCQAINYAIOMKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-25-19(23)15(14-8-9-16-17(11-14)21-26-20-16)10-12-4-6-13(7-5-12)18(22)24-2/h4-9,11,15H,3,10H2,1-2H3.
What are the key properties of methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate?
methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,1,3-benzothiadiazol-5-yl)-3-ethoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 11824813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).