4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one

C22H17NO4S — CID 122188444

IUPAC4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one
SMILESC=CCOc1cc2oc(=O)cc(-c3nc4ccccc4s3)c2cc1OCC=C
InChIInChI=1S/C22H17NO4S/c1-3-9-25-18-11-14-15(22-23-16-7-5-6-8-20(16)28-22)12-21(24)27-17(14)13-19(18)26-10-4-2/h3-8,11-13H,1-2,9-10H2
InChIKeyAUBIYUCAKFDAGN-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.20
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one

4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one (PubChem CID 122188444) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one
PubChem CID122188444
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one
SMILESC=CCOc1cc2oc(=O)cc(-c3nc4ccccc4s3)c2cc1OCC=C
InChIInChI=1S/C22H17NO4S/c1-3-9-25-18-11-14-15(22-23-16-7-5-6-8-20(16)28-22)12-21(24)27-17(14)13-19(18)26-10-4-2/h3-8,11-13H,1-2,9-10H2
InChIKeyAUBIYUCAKFDAGN-UHFFFAOYSA-N
XLogP5.20
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one (CID 122188444) is 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one is C=CCOc1cc2oc(=O)cc(-c3nc4ccccc4s3)c2cc1OCC=C.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one?
The InChIKey is AUBIYUCAKFDAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-3-9-25-18-11-14-15(22-23-16-7-5-6-8-20(16)28-22)12-21(24)27-17(14)13-19(18)26-10-4-2/h3-8,11-13H,1-2,9-10H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one?
4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one has a molecular weight of 391.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-6,7-bis(prop-2-enoxy)chromen-2-one is sourced from PubChem (CID 122188444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).