3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one

C19H13NO3S — CID 175971608

IUPAC3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one
SMILESCC(=O)c1cc2cc(C)cc(-c3nc4ccccc4s3)c2oc1=O
InChIInChI=1S/C19H13NO3S/c1-10-7-12-9-13(11(2)21)19(22)23-17(12)14(8-10)18-20-15-5-3-4-6-16(15)24-18/h3-9H,1-2H3
InChIKeyAYSCGZYVBPPNJQ-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.58
Rot. Bonds2

About 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one

3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one (PubChem CID 175971608) has the molecular formula C19H13NO3S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one
PubChem CID175971608
Molecular FormulaC19H13NO3S
Molecular Weight335.38 g/mol
Exact Mass335.06
IUPAC Name3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one
SMILESCC(=O)c1cc2cc(C)cc(-c3nc4ccccc4s3)c2oc1=O
InChIInChI=1S/C19H13NO3S/c1-10-7-12-9-13(11(2)21)19(22)23-17(12)14(8-10)18-20-15-5-3-4-6-16(15)24-18/h3-9H,1-2H3
InChIKeyAYSCGZYVBPPNJQ-UHFFFAOYSA-N
XLogP4.58
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
CID 175383915
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
5-(1,3-benzothiazol-2-yl)-11,11,15,15-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 21301885
N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 42273851
8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one
CID 164684256
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one?
The IUPAC name of 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one (CID 175971608) is 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one.
What is the SMILES notation for 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one?
The canonical SMILES for 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one is CC(=O)c1cc2cc(C)cc(-c3nc4ccccc4s3)c2oc1=O.
What is the InChIKey of 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one?
The InChIKey is AYSCGZYVBPPNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S/c1-10-7-12-9-13(11(2)21)19(22)23-17(12)14(8-10)18-20-15-5-3-4-6-16(15)24-18/h3-9H,1-2H3.
What are the key properties of 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one?
3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one has a molecular weight of 335.38 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one is sourced from PubChem (CID 175971608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).