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

C23H17FN2O5S — CID 55394614

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3sc(-c4ccc(F)cc4)nc3C)cc(=O)oc2c1
InChIInChI=1S/C23H17FN2O5S/c1-12-21(32-22(25-12)14-3-5-16(24)6-4-14)23(29)30-11-15-9-20(28)31-19-10-17(26-13(2)27)7-8-18(15)19/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyZMPLZXVALVCABF-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.68
Rot. Bonds5

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

(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55394614) has the molecular formula C23H17FN2O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55394614
Molecular FormulaC23H17FN2O5S
Molecular Weight452.46 g/mol
Exact Mass452.08
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3sc(-c4ccc(F)cc4)nc3C)cc(=O)oc2c1
InChIInChI=1S/C23H17FN2O5S/c1-12-21(32-22(25-12)14-3-5-16(24)6-4-14)23(29)30-11-15-9-20(28)31-19-10-17(26-13(2)27)7-8-18(15)19/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyZMPLZXVALVCABF-UHFFFAOYSA-N
XLogP4.68
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.68
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-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660610
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512568
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(5-methoxycarbonylfuran-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513422
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724539
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 4781177
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135815721

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 55394614) is (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is CC(=O)Nc1ccc2c(COC(=O)c3sc(-c4ccc(F)cc4)nc3C)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZMPLZXVALVCABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5S/c1-12-21(32-22(25-12)14-3-5-16(24)6-4-14)23(29)30-11-15-9-20(28)31-19-10-17(26-13(2)27)7-8-18(15)19/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 452.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55394614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).