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

C25H20N2O2S2 — CID 2142156

IUPAC3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCc1cc(C)c(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1C
InChIInChI=1S/C25H20N2O2S2/c1-14-8-16(3)18(9-15(14)2)20-12-30-23(26-20)11-24-27-21(13-31-24)19-10-17-6-4-5-7-22(17)29-25(19)28/h4-10,12-13H,11H2,1-3H3
InChIKeyZETUYIPGZRZFLP-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.56
Rot. Bonds4

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

3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 2142156) has the molecular formula C25H20N2O2S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID2142156
Molecular FormulaC25H20N2O2S2
Molecular Weight444.58 g/mol
Exact Mass444.10
IUPAC Name3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCc1cc(C)c(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1C
InChIInChI=1S/C25H20N2O2S2/c1-14-8-16(3)18(9-15(14)2)20-12-30-23(26-20)11-24-27-21(13-31-24)19-10-17-6-4-5-7-22(17)29-25(19)28/h4-10,12-13H,11H2,1-3H3
InChIKeyZETUYIPGZRZFLP-UHFFFAOYSA-N
XLogP6.56
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
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 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (CID 2142156) is 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is Cc1cc(C)c(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1C.
What is the InChIKey of 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is ZETUYIPGZRZFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S2/c1-14-8-16(3)18(9-15(14)2)20-12-30-23(26-20)11-24-27-21(13-31-24)19-10-17-6-4-5-7-22(17)29-25(19)28/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 444.58 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 2142156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).