ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C22H19N3O4S — CID 39763580

IUPACethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cn3c(=O)cc(C)c4ccccc43)sc2c1
InChIInChI=1S/C22H19N3O4S/c1-3-29-21(28)14-8-9-16-18(11-14)30-22(23-16)24-19(26)12-25-17-7-5-4-6-15(17)13(2)10-20(25)27/h4-11H,3,12H2,1-2H3,(H,23,24,26)
InChIKeyBDFVNTUTGCSRHP-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 39763580) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID39763580
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Nameethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cn3c(=O)cc(C)c4ccccc43)sc2c1
InChIInChI=1S/C22H19N3O4S/c1-3-29-21(28)14-8-9-16-18(11-14)30-22(23-16)24-19(26)12-25-17-7-5-4-6-15(17)13(2)10-20(25)27/h4-11H,3,12H2,1-2H3,(H,23,24,26)
InChIKeyBDFVNTUTGCSRHP-UHFFFAOYSA-N
XLogP3.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39764325
ethyl 2-[[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39774154
ethyl 4,5-dimethyl-2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 39767995
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
N-(1,3-benzothiazol-2-yl)-2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39765147
ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400256
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 39763580) is ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)Cn3c(=O)cc(C)c4ccccc43)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is BDFVNTUTGCSRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-3-29-21(28)14-8-9-16-18(11-14)30-22(23-16)24-19(26)12-25-17-7-5-4-6-15(17)13(2)10-20(25)27/h4-11H,3,12H2,1-2H3,(H,23,24,26).
What are the key properties of ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 39763580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).