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

C28H22N2O4S — CID 134391384

IUPAC2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid
SMILESCCN1CCCc2cc3c(-c4ccccc4C(=O)O)c(-c4nc5ccccc5s4)c(=O)oc3cc21
InChIInChI=1S/C28H22N2O4S/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/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,31,32)
InChIKeyFGJPNTAWVWZRCB-UHFFFAOYSA-N
MW482.56 g/mol
LogP6.21
Rot. Bonds4

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

2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid (PubChem CID 134391384) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 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.

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
PubChem CID134391384
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
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
SMILESCCN1CCCc2cc3c(-c4ccccc4C(=O)O)c(-c4nc5ccccc5s4)c(=O)oc3cc21
InChIInChI=1S/C28H22N2O4S/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/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,31,32)
InChIKeyFGJPNTAWVWZRCB-UHFFFAOYSA-N
XLogP6.21
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 134391384) 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.
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?
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 is CCN1CCCc2cc3c(-c4ccccc4C(=O)O)c(-c4nc5ccccc5s4)c(=O)oc3cc21.
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?
The InChIKey is FGJPNTAWVWZRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S/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/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,31,32).
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?
2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoic acid has a molecular weight of 482.56 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 134391384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).