8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one

C24H17NO2S — CID 164684622

IUPAC8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one
SMILESCc1ccc(-c2c(C)c(=O)oc3c(-c4nc5ccccc5s4)cccc23)cc1
InChIInChI=1S/C24H17NO2S/c1-14-10-12-16(13-11-14)21-15(2)24(26)27-22-17(21)6-5-7-18(22)23-25-19-8-3-4-9-20(19)28-23/h3-13H,1-2H3
InChIKeyTVKDTWFFMNHAOE-UHFFFAOYSA-N
MW383.47 g/mol
LogP6.35
Rot. Bonds2

About 8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one

8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one (PubChem CID 164684622) has the molecular formula C24H17NO2S and a molecular weight of 383.47 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one
PubChem CID164684622
Molecular FormulaC24H17NO2S
Molecular Weight383.47 g/mol
Exact Mass383.10
IUPAC Name8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one
SMILESCc1ccc(-c2c(C)c(=O)oc3c(-c4nc5ccccc5s4)cccc23)cc1
InChIInChI=1S/C24H17NO2S/c1-14-10-12-16(13-11-14)21-15(2)24(26)27-22-17(21)6-5-7-18(22)23-25-19-8-3-4-9-20(19)28-23/h3-13H,1-2H3
InChIKeyTVKDTWFFMNHAOE-UHFFFAOYSA-N
XLogP6.35
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 56.35
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)-3-methyl-4-(4-methylphenyl)chromen-2-one?
The IUPAC name of 8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one (CID 164684622) is 8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one.
What is the SMILES notation for 8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one?
The canonical SMILES for 8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one is Cc1ccc(-c2c(C)c(=O)oc3c(-c4nc5ccccc5s4)cccc23)cc1.
What is the InChIKey of 8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one?
The InChIKey is TVKDTWFFMNHAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2S/c1-14-10-12-16(13-11-14)21-15(2)24(26)27-22-17(21)6-5-7-18(22)23-25-19-8-3-4-9-20(19)28-23/h3-13H,1-2H3.
What are the key properties of 8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one?
8-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)chromen-2-one has a molecular weight of 383.47 g/mol, XLogP of 6.35, 2 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)-3-methyl-4-(4-methylphenyl)chromen-2-one is sourced from PubChem (CID 164684622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).