3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione

C22H15NO4S — CID 138374050

IUPAC3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1coc2ccc(-c3nc4ccccc4s3)cc2c1=O)C(C)=O
InChIInChI=1S/C22H15NO4S/c1-12(24)16(13(2)25)10-15-11-27-19-8-7-14(9-17(19)21(15)26)22-23-18-5-3-4-6-20(18)28-22/h3-11H,1-2H3
InChIKeyMNDDDFKXQMVZFF-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.63
Rot. Bonds4

About 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione

3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione (PubChem CID 138374050) has the molecular formula C22H15NO4S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione
PubChem CID138374050
Molecular FormulaC22H15NO4S
Molecular Weight389.43 g/mol
Exact Mass389.07
IUPAC Name3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1coc2ccc(-c3nc4ccccc4s3)cc2c1=O)C(C)=O
InChIInChI=1S/C22H15NO4S/c1-12(24)16(13(2)25)10-15-11-27-19-8-7-14(9-17(19)21(15)26)22-23-18-5-3-4-6-20(18)28-22/h3-11H,1-2H3
InChIKeyMNDDDFKXQMVZFF-UHFFFAOYSA-N
XLogP4.63
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione 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-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione?
The IUPAC name of 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione (CID 138374050) is 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione is CC(=O)C(=Cc1coc2ccc(-c3nc4ccccc4s3)cc2c1=O)C(C)=O.
What is the InChIKey of 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione?
The InChIKey is MNDDDFKXQMVZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4S/c1-12(24)16(13(2)25)10-15-11-27-19-8-7-14(9-17(19)21(15)26)22-23-18-5-3-4-6-20(18)28-22/h3-11H,1-2H3.
What are the key properties of 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione?
3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione has a molecular weight of 389.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]methylidene]pentane-2,4-dione is sourced from PubChem (CID 138374050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).