3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one

C22H16N2O6S — CID 3758198

IUPAC3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C22H16N2O6S/c1-27-16-8-7-12-17(18(16)28-2)21(26)30-19(12)24-22-23-14(10-31-22)13-9-11-5-3-4-6-15(11)29-20(13)25/h3-10,19H,1-2H3,(H,23,24)
InChIKeyAKYDQDXYQCVVJR-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.21
Rot. Bonds5

About 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 3758198) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID3758198
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Name3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C22H16N2O6S/c1-27-16-8-7-12-17(18(16)28-2)21(26)30-19(12)24-22-23-14(10-31-22)13-9-11-5-3-4-6-15(11)29-20(13)25/h3-10,19H,1-2H3,(H,23,24)
InChIKeyAKYDQDXYQCVVJR-UHFFFAOYSA-N
XLogP4.21
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one (CID 3758198) is 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one is COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is AKYDQDXYQCVVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S/c1-27-16-8-7-12-17(18(16)28-2)21(26)30-19(12)24-22-23-14(10-31-22)13-9-11-5-3-4-6-15(11)29-20(13)25/h3-10,19H,1-2H3,(H,23,24).
What are the key properties of 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 436.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 3758198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).