3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one

C21H18N2O3S — CID 71622682

IUPAC3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
SMILESO=c1oc2cc(OC3CCNCC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H18N2O3S/c24-21-16(20-23-17-3-1-2-4-19(17)27-20)11-13-5-6-15(12-18(13)26-21)25-14-7-9-22-10-8-14/h1-6,11-12,14,22H,7-10H2
InChIKeyVAXJPLNOPJBLDV-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.20
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one

3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one (PubChem CID 71622682) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
PubChem CID71622682
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
SMILESO=c1oc2cc(OC3CCNCC3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H18N2O3S/c24-21-16(20-23-17-3-1-2-4-19(17)27-20)11-13-5-6-15(12-18(13)26-21)25-14-7-9-22-10-8-14/h1-6,11-12,14,22H,7-10H2
InChIKeyVAXJPLNOPJBLDV-UHFFFAOYSA-N
XLogP4.20
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one (CID 71622682) is 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one is O=c1oc2cc(OC3CCNCC3)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one?
The InChIKey is VAXJPLNOPJBLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-21-16(20-23-17-3-1-2-4-19(17)27-20)11-13-5-6-15(12-18(13)26-21)25-14-7-9-22-10-8-14/h1-6,11-12,14,22H,7-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one is sourced from PubChem (CID 71622682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).