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

C23H16N2O2S2 — CID 2906514

IUPAC3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCc1ccc(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1
InChIInChI=1S/C23H16N2O2S2/c1-14-6-8-15(9-7-14)18-12-28-21(24-18)11-22-25-19(13-29-22)17-10-16-4-2-3-5-20(16)27-23(17)26/h2-10,12-13H,11H2,1H3
InChIKeyVNBFIYLSKXPSFD-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.94
Rot. Bonds4

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

3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 2906514) has the molecular formula C23H16N2O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID2906514
Molecular FormulaC23H16N2O2S2
Molecular Weight416.53 g/mol
Exact Mass416.07
IUPAC Name3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCc1ccc(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1
InChIInChI=1S/C23H16N2O2S2/c1-14-6-8-15(9-7-14)18-12-28-21(24-18)11-22-25-19(13-29-22)17-10-16-4-2-3-5-20(16)27-23(17)26/h2-10,12-13H,11H2,1H3
InChIKeyVNBFIYLSKXPSFD-UHFFFAOYSA-N
XLogP5.94
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 23672769
Cyclopentylidene-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-yl]-acetonitrile
CID 717089
2-(4-Methylcyclohexylidene)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 1121556
3-(2-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 2142152
3-(2-{[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 2142156
3-(2-{[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 2142158
3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
CID 2142165
8-methoxy-3-(4-thien-2-yl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 3239008
(2E)-3-(2-Methoxyphenyl)-2-[4-(2-oxo-2H-chromen-3-YL)-1,3-thiazol-2-YL]prop-2-enenitrile
CID 5955124
7-(diethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 1831259
6-bromo-3-(2-phenyl-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 1850155
3-(4-phenyl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 746758

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (CID 2906514) is 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is Cc1ccc(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1.
What is the InChIKey of 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is VNBFIYLSKXPSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S2/c1-14-6-8-15(9-7-14)18-12-28-21(24-18)11-22-25-19(13-29-22)17-10-16-4-2-3-5-20(16)27-23(17)26/h2-10,12-13H,11H2,1H3.
What are the key properties of 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 416.53 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 2906514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).