N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide

C25H16N2O4S — CID 4189236

IUPACN-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
SMILESO=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H16N2O4S/c28-23(18-11-5-7-13-22(18)30-17-9-2-1-3-10-17)27-25-26-20(15-32-25)19-14-16-8-4-6-12-21(16)31-24(19)29/h1-15H,(H,26,27,28)
InChIKeyHVYUPMWPXKGOAK-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.96
Rot. Bonds5

About N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide

N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide (PubChem CID 4189236) has the molecular formula C25H16N2O4S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
PubChem CID4189236
Molecular FormulaC25H16N2O4S
Molecular Weight440.48 g/mol
Exact Mass440.08
IUPAC NameN-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
SMILESO=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H16N2O4S/c28-23(18-11-5-7-13-22(18)30-17-9-2-1-3-10-17)27-25-26-20(15-32-25)19-14-16-8-4-6-12-21(16)31-24(19)29/h1-15H,(H,26,27,28)
InChIKeyHVYUPMWPXKGOAK-UHFFFAOYSA-N
XLogP5.96
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.96
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 N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide?
The IUPAC name of N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide (CID 4189236) is N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide.
What is the SMILES notation for N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide?
The canonical SMILES for N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide is O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide?
The InChIKey is HVYUPMWPXKGOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O4S/c28-23(18-11-5-7-13-22(18)30-17-9-2-1-3-10-17)27-25-26-20(15-32-25)19-14-16-8-4-6-12-21(16)31-24(19)29/h1-15H,(H,26,27,28).
What are the key properties of N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide?
N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide has a molecular weight of 440.48 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide is sourced from PubChem (CID 4189236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).