methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

C21H17N3O5S — CID 4293895

IUPACmethyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3nc4ccccc4s3)ccc12
InChIInChI=1S/C21H17N3O5S/c1-28-19(26)12-29-16-7-4-5-14-13(16)9-10-24(20(14)27)11-18(25)23-21-22-15-6-2-3-8-17(15)30-21/h2-10H,11-12H2,1H3,(H,22,23,25)
InChIKeyUVIKBLYZQKCYNA-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate

methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (PubChem CID 4293895) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
PubChem CID4293895
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Namemethyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3nc4ccccc4s3)ccc12
InChIInChI=1S/C21H17N3O5S/c1-28-19(26)12-29-16-7-4-5-14-13(16)9-10-24(20(14)27)11-18(25)23-21-22-15-6-2-3-8-17(15)30-21/h2-10H,11-12H2,1H3,(H,22,23,25)
InChIKeyUVIKBLYZQKCYNA-UHFFFAOYSA-N
XLogP2.80
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610
methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)-1-oxoisoquinolin-5-yl]oxyacetate
CID 5215489
N-(1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43952352
ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149387
N-(1,3-benzothiazol-2-yl)-2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39765147
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2701434
N-(1,3-benzothiazol-2-yl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide
CID 126478675
methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149525
ethyl 2-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149405
ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149417
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide
CID 121063537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate (CID 4293895) is methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is COC(=O)COc1cccc2c(=O)n(CC(=O)Nc3nc4ccccc4s3)ccc12.
What is the InChIKey of methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
The InChIKey is UVIKBLYZQKCYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-28-19(26)12-29-16-7-4-5-14-13(16)9-10-24(20(14)27)11-18(25)23-21-22-15-6-2-3-8-17(15)30-21/h2-10H,11-12H2,1H3,(H,22,23,25).
What are the key properties of methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate?
methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate has a molecular weight of 423.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 4293895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).