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

C23H14ClNO2S — CID 164684256

IUPAC8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one
SMILESCc1c(-c2cccc(Cl)c2)c2cccc(-c3nc4ccccc4s3)c2oc1=O
InChIInChI=1S/C23H14ClNO2S/c1-13-20(14-6-4-7-15(24)12-14)16-8-5-9-17(21(16)27-23(13)26)22-25-18-10-2-3-11-19(18)28-22/h2-12H,1H3
InChIKeyPTNZGGXYPZPGBY-UHFFFAOYSA-N
MW403.89 g/mol
LogP6.70
Rot. Bonds2

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

8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one (PubChem CID 164684256) has the molecular formula C23H14ClNO2S and a molecular weight of 403.89 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one
PubChem CID164684256
Molecular FormulaC23H14ClNO2S
Molecular Weight403.89 g/mol
Exact Mass403.04
IUPAC Name8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one
SMILESCc1c(-c2cccc(Cl)c2)c2cccc(-c3nc4ccccc4s3)c2oc1=O
InChIInChI=1S/C23H14ClNO2S/c1-13-20(14-6-4-7-15(24)12-14)16-8-5-9-17(21(16)27-23(13)26)22-25-18-10-2-3-11-19(18)28-22/h2-12H,1H3
InChIKeyPTNZGGXYPZPGBY-UHFFFAOYSA-N
XLogP6.70
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 147780895
2-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 148914792
N-[2-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 16549789
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 158968837
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 160807672
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 158470283
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one?
The IUPAC name of 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one (CID 164684256) is 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one.
What is the SMILES notation for 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one?
The canonical SMILES for 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one is Cc1c(-c2cccc(Cl)c2)c2cccc(-c3nc4ccccc4s3)c2oc1=O.
What is the InChIKey of 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one?
The InChIKey is PTNZGGXYPZPGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNO2S/c1-13-20(14-6-4-7-15(24)12-14)16-8-5-9-17(21(16)27-23(13)26)22-25-18-10-2-3-11-19(18)28-22/h2-12H,1H3.
What are the key properties of 8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one?
8-(1,3-benzothiazol-2-yl)-4-(3-chlorophenyl)-3-methylchromen-2-one has a molecular weight of 403.89 g/mol, XLogP of 6.70, 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)-4-(3-chlorophenyl)-3-methylchromen-2-one is sourced from PubChem (CID 164684256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).