3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one

C21H17NO2S — CID 2142165

IUPAC3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCc1cc(C)c(-c2csc(-c3cc4ccccc4oc3=O)n2)cc1C
InChIInChI=1S/C21H17NO2S/c1-12-8-14(3)16(9-13(12)2)18-11-25-20(22-18)17-10-15-6-4-5-7-19(15)24-21(17)23/h4-11H,1-3H3
InChIKeyYHNRTYPHRLHITQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.51
Rot. Bonds2

About 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one

3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 2142165) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one
PubChem CID2142165
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCc1cc(C)c(-c2csc(-c3cc4ccccc4oc3=O)n2)cc1C
InChIInChI=1S/C21H17NO2S/c1-12-8-14(3)16(9-13(12)2)18-11-25-20(22-18)17-10-15-6-4-5-7-19(15)24-21(17)23/h4-11H,1-3H3
InChIKeyYHNRTYPHRLHITQ-UHFFFAOYSA-N
XLogP5.51
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one (CID 2142165) is 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one is Cc1cc(C)c(-c2csc(-c3cc4ccccc4oc3=O)n2)cc1C.
What is the InChIKey of 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is YHNRTYPHRLHITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-12-8-14(3)16(9-13(12)2)18-11-25-20(22-18)17-10-15-6-4-5-7-19(15)24-21(17)23/h4-11H,1-3H3.
What are the key properties of 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 347.44 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 2142165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).