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

C21H17NO2S — CID 808318

IUPAC3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCCc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H17NO2S/c1-3-18-19(14-10-8-13(2)9-11-14)22-20(25-18)16-12-15-6-4-5-7-17(15)24-21(16)23/h4-12H,3H2,1-2H3
InChIKeyGXVAUBUSWBADKU-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.45
Rot. Bonds3

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

3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 808318) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
PubChem CID808318
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCCc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H17NO2S/c1-3-18-19(14-10-8-13(2)9-11-14)22-20(25-18)16-12-15-6-4-5-7-17(15)24-21(16)23/h4-12H,3H2,1-2H3
InChIKeyGXVAUBUSWBADKU-UHFFFAOYSA-N
XLogP5.45
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one
CID 3139702
3-[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-nitrochromen-2-one
CID 3136065
4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate
CID 3619311
3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1121734
3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one
CID 3139713
3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
CID 155815853
N-[2-(2-oxochromen-3-yl)-4-phenyl-1,3-thiazol-5-yl]furan-2-carboxamide
CID 34924459
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
3-phenylchromen-2-one;hydrochloride
CID 141206894
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
CID 1185919
3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one
CID 72736597
3-(4-methylphenyl)-6-phenylchromen-2-one
CID 89166486

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one (CID 808318) is 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one is CCc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(C)cc1.
What is the InChIKey of 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is GXVAUBUSWBADKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-3-18-19(14-10-8-13(2)9-11-14)22-20(25-18)16-12-15-6-4-5-7-17(15)24-21(16)23/h4-12H,3H2,1-2H3.
What are the key properties of 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one?
3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 347.44 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 808318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).