[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate

C26H17NO4S — CID 23761668

IUPAC[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate
SMILESCc1ccc(-c2csc(-c3cc4ccc(OC(=O)c5ccccc5)cc4oc3=O)n2)cc1
InChIInChI=1S/C26H17NO4S/c1-16-7-9-17(10-8-16)22-15-32-24(27-22)21-13-19-11-12-20(14-23(19)31-26(21)29)30-25(28)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyYMGZDWFXCCLXEE-UHFFFAOYSA-N
MW439.49 g/mol
LogP6.11
Rot. Bonds4

About [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate

[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate (PubChem CID 23761668) has the molecular formula C26H17NO4S and a molecular weight of 439.49 g/mol. Its IUPAC name is [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate.

Molecular Properties

Compound Name[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate
PubChem CID23761668
Molecular FormulaC26H17NO4S
Molecular Weight439.49 g/mol
Exact Mass439.09
IUPAC Name[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate
SMILESCc1ccc(-c2csc(-c3cc4ccc(OC(=O)c5ccccc5)cc4oc3=O)n2)cc1
InChIInChI=1S/C26H17NO4S/c1-16-7-9-17(10-8-16)22-15-32-24(27-22)21-13-19-11-12-20(14-23(19)31-26(21)29)30-25(28)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyYMGZDWFXCCLXEE-UHFFFAOYSA-N
XLogP6.11
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
7-methyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
CID 142841478
[4-(5-phenyl-1,2-oxazol-3-yl)phenyl] benzoate
CID 144750288
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 3123891

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate?
The IUPAC name of [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate (CID 23761668) is [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate.
What is the SMILES notation for [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate?
The canonical SMILES for [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate is Cc1ccc(-c2csc(-c3cc4ccc(OC(=O)c5ccccc5)cc4oc3=O)n2)cc1.
What is the InChIKey of [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate?
The InChIKey is YMGZDWFXCCLXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO4S/c1-16-7-9-17(10-8-16)22-15-32-24(27-22)21-13-19-11-12-20(14-23(19)31-26(21)29)30-25(28)18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate?
[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate has a molecular weight of 439.49 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate is sourced from PubChem (CID 23761668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).