[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

C21H18N4O4S — CID 55506897

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C21H18N4O4S/c1-12-13-6-3-4-7-14(13)22-17(10-28-2)19(12)21(27)29-11-18(26)23-15-8-5-9-16-20(15)25-30-24-16/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyIFXMLWSIMBUNTB-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.49
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (PubChem CID 55506897) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
PubChem CID55506897
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C21H18N4O4S/c1-12-13-6-3-4-7-14(13)22-17(10-28-2)19(12)21(27)29-11-18(26)23-15-8-5-9-16-20(15)25-30-24-16/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyIFXMLWSIMBUNTB-UHFFFAOYSA-N
XLogP3.49
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18149529
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30237867
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(3-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144447
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688302
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825008
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468238
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
[2-(N-methylanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144426
[(E)-3-phenylprop-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 46511818
[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55563291

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (CID 55506897) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The InChIKey is IFXMLWSIMBUNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-12-13-6-3-4-7-14(13)22-17(10-28-2)19(12)21(27)29-11-18(26)23-15-8-5-9-16-20(15)25-30-24-16/h3-9H,10-11H2,1-2H3,(H,23,26).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate has a molecular weight of 422.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 55506897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).