3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol

C27H24N2O5S — CID 87516518

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol
SMILESCCN(CC)c1ccc2c(C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.Oc1ccccc1
InChIInChI=1S/C21H18N2O4S.C6H6O/c1-3-23(4-2)12-9-10-13-15(11-12)27-21(26)18(17(13)20(24)25)19-22-14-7-5-6-8-16(14)28-19;7-6-4-2-1-3-5-6/h5-11H,3-4H2,1-2H3,(H,24,25);1-5,7H
InChIKeyPSUAUXYIUDMXBF-UHFFFAOYSA-N
MW488.57 g/mol
LogP6.01
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol (PubChem CID 87516518) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol
PubChem CID87516518
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol
SMILESCCN(CC)c1ccc2c(C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.Oc1ccccc1
InChIInChI=1S/C21H18N2O4S.C6H6O/c1-3-23(4-2)12-9-10-13-15(11-12)27-21(26)18(17(13)20(24)25)19-22-14-7-5-6-8-16(14)28-19;7-6-4-2-1-3-5-6/h5-11H,3-4H2,1-2H3,(H,24,25);1-5,7H
InChIKeyPSUAUXYIUDMXBF-UHFFFAOYSA-N
XLogP6.01
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol (CID 87516518) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol is CCN(CC)c1ccc2c(C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.Oc1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol?
The InChIKey is PSUAUXYIUDMXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S.C6H6O/c1-3-23(4-2)12-9-10-13-15(11-12)27-21(26)18(17(13)20(24)25)19-22-14-7-5-6-8-16(14)28-19;7-6-4-2-1-3-5-6/h5-11H,3-4H2,1-2H3,(H,24,25);1-5,7H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol has a molecular weight of 488.57 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid;phenol is sourced from PubChem (CID 87516518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).