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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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).