[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

C22H19N3O4S — CID 23829632

IUPAC[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)c3cc(C)nc4ccccc34)sc2c1
InChIInChI=1S/C22H19N3O4S/c1-3-28-14-8-9-18-19(11-14)30-22(24-18)25-20(26)12-29-21(27)16-10-13(2)23-17-7-5-4-6-15(16)17/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyJUGGCCOGPIDLLP-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.35
Rot. Bonds6

About [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 23829632) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID23829632
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)c3cc(C)nc4ccccc34)sc2c1
InChIInChI=1S/C22H19N3O4S/c1-3-28-14-8-9-18-19(11-14)30-22(24-18)25-20(26)12-29-21(27)16-10-13(2)23-17-7-5-4-6-15(16)17/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyJUGGCCOGPIDLLP-UHFFFAOYSA-N
XLogP4.35
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23734625
2-(2,6-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1020058
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 5197177
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
CID 4001566
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7926150
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108811202
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859852
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661243
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23831474
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146

Frequently Asked Questions

What is the IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 23829632) is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is CCOc1ccc2nc(NC(=O)COC(=O)c3cc(C)nc4ccccc34)sc2c1.
What is the InChIKey of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is JUGGCCOGPIDLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-3-28-14-8-9-18-19(11-14)30-22(24-18)25-20(26)12-29-21(27)16-10-13(2)23-17-7-5-4-6-15(16)17/h4-11H,3,12H2,1-2H3,(H,24,25,26).
What are the key properties of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 23829632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).