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

C21H14FNO5S — CID 8513438

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H14FNO5S/c1-11-19(29-20(23-11)12-2-4-14(22)5-3-12)21(26)27-10-13-8-18(25)28-17-9-15(24)6-7-16(13)17/h2-9,24H,10H2,1H3
InChIKeySXNCFXHJPCGUPU-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.43
Rot. Bonds4

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

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8513438) has the molecular formula C21H14FNO5S and a molecular weight of 411.41 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8513438
Molecular FormulaC21H14FNO5S
Molecular Weight411.41 g/mol
Exact Mass411.06
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C21H14FNO5S/c1-11-19(29-20(23-11)12-2-4-14(22)5-3-12)21(26)27-10-13-8-18(25)28-17-9-15(24)6-7-16(13)17/h2-9,24H,10H2,1H3
InChIKeySXNCFXHJPCGUPU-UHFFFAOYSA-N
XLogP4.43
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.43
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-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 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724539
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135815721
(5-methoxycarbonylfuran-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513422
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660610
(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512568
(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 8535591
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
(7-fluoro-2-oxochromen-4-yl)methyl acetate
CID 75366699
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7950062
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(5-chlorothiadiazol-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 29253274

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8513438) is (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SXNCFXHJPCGUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO5S/c1-11-19(29-20(23-11)12-2-4-14(22)5-3-12)21(26)27-10-13-8-18(25)28-17-9-15(24)6-7-16(13)17/h2-9,24H,10H2,1H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8513438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).