1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate

C23H15NO4S — CID 3247970

IUPAC1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccccc2s1
InChIInChI=1S/C23H15NO4S/c1-13(21-24-18-8-4-5-9-20(18)29-21)27-22(25)17-12-16-15-7-3-2-6-14(15)10-11-19(16)28-23(17)26/h2-13H,1H3
InChIKeyVTLNASAGAXVLAB-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.47
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate

1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate (PubChem CID 3247970) has the molecular formula C23H15NO4S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate
PubChem CID3247970
Molecular FormulaC23H15NO4S
Molecular Weight401.44 g/mol
Exact Mass401.07
IUPAC Name1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccccc2s1
InChIInChI=1S/C23H15NO4S/c1-13(21-24-18-8-4-5-9-20(18)29-21)27-22(25)17-12-16-15-7-3-2-6-14(15)10-11-19(16)28-23(17)26/h2-13H,1H3
InChIKeyVTLNASAGAXVLAB-UHFFFAOYSA-N
XLogP5.47
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate (CID 3247970) is 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate is CC(OC(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate?
The InChIKey is VTLNASAGAXVLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO4S/c1-13(21-24-18-8-4-5-9-20(18)29-21)27-22(25)17-12-16-15-7-3-2-6-14(15)10-11-19(16)28-23(17)26/h2-13H,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate?
1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate is sourced from PubChem (CID 3247970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).