ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C23H21N3O4S — CID 39764325

IUPACethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cn3c(=O)cc(C)c4cccc(C)c43)sc2c1
InChIInChI=1S/C23H21N3O4S/c1-4-30-22(29)15-8-9-17-18(11-15)31-23(24-17)25-19(27)12-26-20(28)10-14(3)16-7-5-6-13(2)21(16)26/h5-11H,4,12H2,1-3H3,(H,24,25,27)
InChIKeyUIRRABDDAQMVLN-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.04
Rot. Bonds5

About ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 39764325) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID39764325
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Nameethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cn3c(=O)cc(C)c4cccc(C)c43)sc2c1
InChIInChI=1S/C23H21N3O4S/c1-4-30-22(29)15-8-9-17-18(11-15)31-23(24-17)25-19(27)12-26-20(28)10-14(3)16-7-5-6-13(2)21(16)26/h5-11H,4,12H2,1-3H3,(H,24,25,27)
InChIKeyUIRRABDDAQMVLN-UHFFFAOYSA-N
XLogP4.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39763580
N-(1,3-benzothiazol-2-yl)-2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)acetamide
CID 39765147
propyl 4-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]benzoate
CID 39768110
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)acetamide
CID 39764740
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39774154
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
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 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate
CID 39768207
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 39764325) is ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)Cn3c(=O)cc(C)c4cccc(C)c43)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UIRRABDDAQMVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-4-30-22(29)15-8-9-17-18(11-15)31-23(24-17)25-19(27)12-26-20(28)10-14(3)16-7-5-6-13(2)21(16)26/h5-11H,4,12H2,1-3H3,(H,24,25,27).
What are the key properties of ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 39764325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).