2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid

C58H52N4O10S2 — CID 161455318

IUPAC2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid
SMILESCCN1CCCc2cc(C(=O)c3ccccc3C(=O)O)c(O)cc21.CCN1CCCc2cc3c(-c4ccccc4C(=O)O)c(-c4nc5ccccc5s4)c(=O)oc3cc21.CCOC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C28H22N2O4S.C19H19NO4.C11H11NO2S/c1-2-30-13-7-8-16-14-19-22(15-21(16)30)34-28(33)25(26-29-20-11-5-6-12-23(20)35-26)24(19)17-9-3-4-10-18(17)27(31)32;1-2-20-9-5-6-12-10-15(17(21)11-16(12)20)18(22)13-7-3-4-8-14(13)19(23)24;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,31,32);3-4,7-8,10-11,21H,2,5-6,9H2,1H3,(H,23,24);3-6H,2,7H2,1H3
InChIKeyWBBPRJJZZPAMHH-UHFFFAOYSA-N
MW1029.21 g/mol
LogP11.70
Rot. Bonds11

About 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid

2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid (PubChem CID 161455318) has the molecular formula C58H52N4O10S2 and a molecular weight of 1029.21 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid
PubChem CID161455318
Molecular FormulaC58H52N4O10S2
Molecular Weight1029.21 g/mol
Exact Mass1028.31
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid
SMILESCCN1CCCc2cc(C(=O)c3ccccc3C(=O)O)c(O)cc21.CCN1CCCc2cc3c(-c4ccccc4C(=O)O)c(-c4nc5ccccc5s4)c(=O)oc3cc21.CCOC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C28H22N2O4S.C19H19NO4.C11H11NO2S/c1-2-30-13-7-8-16-14-19-22(15-21(16)30)34-28(33)25(26-29-20-11-5-6-12-23(20)35-26)24(19)17-9-3-4-10-18(17)27(31)32;1-2-20-9-5-6-12-10-15(17(21)11-16(12)20)18(22)13-7-3-4-8-14(13)19(23)24;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,31,32);3-4,7-8,10-11,21H,2,5-6,9H2,1H3,(H,23,24);3-6H,2,7H2,1H3
InChIKeyWBBPRJJZZPAMHH-UHFFFAOYSA-N
XLogP11.70
TPSA200.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.21
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid (CID 161455318) is 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid is CCN1CCCc2cc(C(=O)c3ccccc3C(=O)O)c(O)cc21.CCN1CCCc2cc3c(-c4ccccc4C(=O)O)c(-c4nc5ccccc5s4)c(=O)oc3cc21.CCOC(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid?
The InChIKey is WBBPRJJZZPAMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S.C19H19NO4.C11H11NO2S/c1-2-30-13-7-8-16-14-19-22(15-21(16)30)34-28(33)25(26-29-20-11-5-6-12-23(20)35-26)24(19)17-9-3-4-10-18(17)27(31)32;1-2-20-9-5-6-12-10-15(17(21)11-16(12)20)18(22)13-7-3-4-8-14(13)19(23)24;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,31,32);3-4,7-8,10-11,21H,2,5-6,9H2,1H3,(H,23,24);3-6H,2,7H2,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid?
2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid has a molecular weight of 1029.21 g/mol, XLogP of 11.70, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate;2-(1-ethyl-7-hydroxy-3,4-dihydro-2H-quinoline-6-carbonyl)benzoic acid is sourced from PubChem (CID 161455318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).