6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one

C22H13N3O2S — CID 138374051

IUPAC6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one
SMILESO=c1c(/C=N/c2ccncc2)coc2ccc(-c3nc4ccccc4s3)cc12
InChIInChI=1S/C22H13N3O2S/c26-21-15(12-24-16-7-9-23-10-8-16)13-27-19-6-5-14(11-17(19)21)22-25-18-3-1-2-4-20(18)28-22/h1-13H/b24-12+
InChIKeyCSXQFCZHDHZTNI-WYMPLXKRSA-N
MW383.43 g/mol
LogP5.22
Rot. Bonds3

About 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one

6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one (PubChem CID 138374051) has the molecular formula C22H13N3O2S and a molecular weight of 383.43 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one
PubChem CID138374051
Molecular FormulaC22H13N3O2S
Molecular Weight383.43 g/mol
Exact Mass383.07
IUPAC Name6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one
SMILESO=c1c(/C=N/c2ccncc2)coc2ccc(-c3nc4ccccc4s3)cc12
InChIInChI=1S/C22H13N3O2S/c26-21-15(12-24-16-7-9-23-10-8-16)13-27-19-6-5-14(11-17(19)21)22-25-18-3-1-2-4-20(18)28-22/h1-13H/b24-12+
InChIKeyCSXQFCZHDHZTNI-WYMPLXKRSA-N
XLogP5.22
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
CID 171056370
2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
CID 3472912
2-(1-benzofuran-6-yl)-1,3-benzothiazole
CID 123795055
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
(E)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
2-[3-(1,3-benzothiazol-2-yl)-5-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740380
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
3-(chloromethyl)-6-pyridin-2-ylchromen-4-one
CID 139649560
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44943830
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 2926568
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one (CID 138374051) is 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one is O=c1c(/C=N/c2ccncc2)coc2ccc(-c3nc4ccccc4s3)cc12.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one?
The InChIKey is CSXQFCZHDHZTNI-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H13N3O2S/c26-21-15(12-24-16-7-9-23-10-8-16)13-27-19-6-5-14(11-17(19)21)22-25-18-3-1-2-4-20(18)28-22/h1-13H/b24-12+.
What are the key properties of 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one?
6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one has a molecular weight of 383.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yliminomethyl)chromen-4-one is sourced from PubChem (CID 138374051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).