(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C22H17NO5S — CID 8724539

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C22H17NO5S/c1-12-17(24)9-8-16-15(10-18(25)28-19(12)16)11-27-22(26)20-13(2)23-21(29-20)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3
InChIKeyKATJLNQSTWJHII-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.60
Rot. Bonds4

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8724539) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8724539
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)sc1C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C22H17NO5S/c1-12-17(24)9-8-16-15(10-18(25)28-19(12)16)11-27-22(26)20-13(2)23-21(29-20)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3
InChIKeyKATJLNQSTWJHII-UHFFFAOYSA-N
XLogP4.60
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513438
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575225
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789210
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 18147558
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4644639
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960824

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 8724539) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)sc1C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KATJLNQSTWJHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-12-17(24)9-8-16-15(10-18(25)28-19(12)16)11-27-22(26)20-13(2)23-21(29-20)14-6-4-3-5-7-14/h3-10,24H,11H2,1-2H3.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8724539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).