8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one

C25H19NO2S — CID 164684623

IUPAC8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one
SMILESCCc1ccc(-c2c(C)c(=O)oc3c(-c4nc5ccccc5s4)cccc23)cc1
InChIInChI=1S/C25H19NO2S/c1-3-16-11-13-17(14-12-16)22-15(2)25(27)28-23-18(22)7-6-8-19(23)24-26-20-9-4-5-10-21(20)29-24/h4-14H,3H2,1-2H3
InChIKeyLWEFXSAENOOSII-UHFFFAOYSA-N
MW397.50 g/mol
LogP6.61
Rot. Bonds3

About 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one

8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one (PubChem CID 164684623) has the molecular formula C25H19NO2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one
PubChem CID164684623
Molecular FormulaC25H19NO2S
Molecular Weight397.50 g/mol
Exact Mass397.11
IUPAC Name8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one
SMILESCCc1ccc(-c2c(C)c(=O)oc3c(-c4nc5ccccc5s4)cccc23)cc1
InChIInChI=1S/C25H19NO2S/c1-3-16-11-13-17(14-12-16)22-15(2)25(27)28-23-18(22)7-6-8-19(23)24-26-20-9-4-5-10-21(20)29-24/h4-14H,3H2,1-2H3
InChIKeyLWEFXSAENOOSII-UHFFFAOYSA-N
XLogP6.61
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 56.61
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

Coumarin 6
CID 100334
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
3-(Benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
CID 112424
NoName_1428
CID 135426721
Benzoic acid 2-methyl-benzothiazol-6-yl ester
CID 836197
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
Coumarin 545
CID 5237252
3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
CID 2142165
7-[4-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one
CID 71680898
3-(benzo[d]thiazol-2-yl)-7-hydroxy-8-((4-methylpiperidin-1-yl)methyl)-2H-chromen-2-one
CID 135414241
3-(2-Benzothiazolyl)-6-methoxycoumarin
CID 395990

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one?
The IUPAC name of 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one (CID 164684623) is 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one.
What is the SMILES notation for 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one?
The canonical SMILES for 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one is CCc1ccc(-c2c(C)c(=O)oc3c(-c4nc5ccccc5s4)cccc23)cc1.
What is the InChIKey of 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one?
The InChIKey is LWEFXSAENOOSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO2S/c1-3-16-11-13-17(14-12-16)22-15(2)25(27)28-23-18(22)7-6-8-19(23)24-26-20-9-4-5-10-21(20)29-24/h4-14H,3H2,1-2H3.
What are the key properties of 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one?
8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one has a molecular weight of 397.50 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methylchromen-2-one is sourced from PubChem (CID 164684623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).