1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide

C25H18N2O3S — CID 17015155

IUPAC1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2c(c1)CC(c1ccccc1)(c1ccccc1)OC2=O
InChIInChI=1S/C25H18N2O3S/c28-22(27-24-26-13-14-31-24)17-11-12-21-18(15-17)16-25(30-23(21)29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15H,16H2,(H,26,27,28)
InChIKeyJLTQXBBGHJALMF-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.05
Rot. Bonds4

About 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide

1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide (PubChem CID 17015155) has the molecular formula C25H18N2O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide.

Molecular Properties

Compound Name1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide
PubChem CID17015155
Molecular FormulaC25H18N2O3S
Molecular Weight426.50 g/mol
Exact Mass426.10
IUPAC Name1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2c(c1)CC(c1ccccc1)(c1ccccc1)OC2=O
InChIInChI=1S/C25H18N2O3S/c28-22(27-24-26-13-14-31-24)17-11-12-21-18(15-17)16-25(30-23(21)29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15H,16H2,(H,26,27,28)
InChIKeyJLTQXBBGHJALMF-UHFFFAOYSA-N
XLogP5.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide?
The IUPAC name of 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide (CID 17015155) is 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide.
What is the SMILES notation for 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide?
The canonical SMILES for 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide is O=C(Nc1nccs1)c1ccc2c(c1)CC(c1ccccc1)(c1ccccc1)OC2=O.
What is the InChIKey of 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide?
The InChIKey is JLTQXBBGHJALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S/c28-22(27-24-26-13-14-31-24)17-11-12-21-18(15-17)16-25(30-23(21)29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15H,16H2,(H,26,27,28).
What are the key properties of 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide?
1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3,3-diphenyl-N-(1,3-thiazol-2-yl)-4H-isochromene-6-carboxamide is sourced from PubChem (CID 17015155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).