[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate

C25H17NO5S — CID 1425041

IUPAC[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(=O)c(-c4nc5ccccc5s4)coc3c2C)cc1
InChIInChI=1S/C25H17NO5S/c1-14-20(31-25(28)15-7-9-16(29-2)10-8-15)12-11-17-22(27)18(13-30-23(14)17)24-26-19-5-3-4-6-21(19)32-24/h3-13H,1-2H3
InChIKeyCBGSTAFMJLFJOZ-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.61
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate

[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate (PubChem CID 1425041) has the molecular formula C25H17NO5S and a molecular weight of 443.48 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate
PubChem CID1425041
Molecular FormulaC25H17NO5S
Molecular Weight443.48 g/mol
Exact Mass443.08
IUPAC Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(=O)c(-c4nc5ccccc5s4)coc3c2C)cc1
InChIInChI=1S/C25H17NO5S/c1-14-20(31-25(28)15-7-9-16(29-2)10-8-15)12-11-17-22(27)18(13-30-23(14)17)24-26-19-5-3-4-6-21(19)32-24/h3-13H,1-2H3
InChIKeyCBGSTAFMJLFJOZ-UHFFFAOYSA-N
XLogP5.61
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate (CID 1425041) is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4nc5ccccc5s4)coc3c2C)cc1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate?
The InChIKey is CBGSTAFMJLFJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO5S/c1-14-20(31-25(28)15-7-9-16(29-2)10-8-15)12-11-17-22(27)18(13-30-23(14)17)24-26-19-5-3-4-6-21(19)32-24/h3-13H,1-2H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate?
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate has a molecular weight of 443.48 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 1425041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).