3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one

C23H21NO2S — CID 54253226

IUPAC3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one
SMILESCC1CCC(C)(C)c2cc3cc(-c4nc5ccccc5s4)c(=O)oc3cc21
InChIInChI=1S/C23H21NO2S/c1-13-8-9-23(2,3)17-11-14-10-16(22(25)26-19(14)12-15(13)17)21-24-18-6-4-5-7-20(18)27-21/h4-7,10-13H,8-9H2,1-3H3
InChIKeyQYFPTXDGSMKGDO-UHFFFAOYSA-N
MW375.49 g/mol
LogP6.24
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one

3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one (PubChem CID 54253226) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one
PubChem CID54253226
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one
SMILESCC1CCC(C)(C)c2cc3cc(-c4nc5ccccc5s4)c(=O)oc3cc21
InChIInChI=1S/C23H21NO2S/c1-13-8-9-23(2,3)17-11-14-10-16(22(25)26-19(14)12-15(13)17)21-24-18-6-4-5-7-20(18)27-21/h4-7,10-13H,8-9H2,1-3H3
InChIKeyQYFPTXDGSMKGDO-UHFFFAOYSA-N
XLogP6.24
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one with MolForge

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Related Compounds

3-(2-Benzothiazolyl)coumarin
CID 395989
3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
CID 2142165
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
3-(1,3-Benzothiazol-2-ylsulfanylmethyl)chromen-2-one
CID 25232013
3-(4,5-Dihydro-naphtho[1,2-d]thiazol-2-yl)-chromen-2-one
CID 846392
1-(1,3-Benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate
CID 3247970
4-[3-Amino-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylanilino)thiophen-2-yl]-7,8-dimethylchromen-2-one
CID 3296531
3-(1,3-Benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one
CID 54583338
4-[3-(1,3-benzothiazol-2-yl)-2-iminochromen-7-yl]-N,N-dimethylaniline
CID 168288474
3-(1,3-benzothiazol-2-yl)-8-[(diethylamino)methyl]-7-hydroxy-2H-chromen-2-one
CID 135422722
2-[2-[2-Methyl-3-(2-methylpropoxy)phenyl]ethyl]-1,3-benzothiazole
CID 44356673

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one (CID 54253226) is 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one is CC1CCC(C)(C)c2cc3cc(-c4nc5ccccc5s4)c(=O)oc3cc21.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one?
The InChIKey is QYFPTXDGSMKGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-13-8-9-23(2,3)17-11-14-10-16(22(25)26-19(14)12-15(13)17)21-24-18-6-4-5-7-20(18)27-21/h4-7,10-13H,8-9H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one has a molecular weight of 375.49 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6,6,9-trimethyl-8,9-dihydro-7H-benzo[g]chromen-2-one is sourced from PubChem (CID 54253226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).