3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile

C25H16N2O4S — CID 88992338

IUPAC3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile
SMILESCc1ccc(COc2ccc3c(C#N)c(-c4nc5ccccc5s4)c(=O)oc3c2)cc1O
InChIInChI=1S/C25H16N2O4S/c1-14-6-7-15(10-20(14)28)13-30-16-8-9-17-18(12-26)23(25(29)31-21(17)11-16)24-27-19-4-2-3-5-22(19)32-24/h2-11,28H,13H2,1H3
InChIKeyVPLLUZHXQYRIHB-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.53
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile

3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile (PubChem CID 88992338) has the molecular formula C25H16N2O4S and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile
PubChem CID88992338
Molecular FormulaC25H16N2O4S
Molecular Weight440.48 g/mol
Exact Mass440.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile
SMILESCc1ccc(COc2ccc3c(C#N)c(-c4nc5ccccc5s4)c(=O)oc3c2)cc1O
InChIInChI=1S/C25H16N2O4S/c1-14-6-7-15(10-20(14)28)13-30-16-8-9-17-18(12-26)23(25(29)31-21(17)11-16)24-27-19-4-2-3-5-22(19)32-24/h2-11,28H,13H2,1H3
InChIKeyVPLLUZHXQYRIHB-UHFFFAOYSA-N
XLogP5.53
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
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-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile (CID 88992338) is 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile is Cc1ccc(COc2ccc3c(C#N)c(-c4nc5ccccc5s4)c(=O)oc3c2)cc1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile?
The InChIKey is VPLLUZHXQYRIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O4S/c1-14-6-7-15(10-20(14)28)13-30-16-8-9-17-18(12-26)23(25(29)31-21(17)11-16)24-27-19-4-2-3-5-22(19)32-24/h2-11,28H,13H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile?
3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile has a molecular weight of 440.48 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[(3-hydroxy-4-methylphenyl)methoxy]-2-oxochromene-4-carbonitrile is sourced from PubChem (CID 88992338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).