ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C22H17FN4O4S — CID 55583528

IUPACethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)nc1-c1ccccc1
InChIInChI=1S/C22H17FN4O4S/c1-2-31-21(30)19-18(13-6-4-3-5-7-13)26-22(32-19)25-17(28)11-27-12-24-16-9-8-14(23)10-15(16)20(27)29/h3-10,12H,2,11H2,1H3,(H,25,26,28)
InChIKeyKLFCZNOUXRWMCJ-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 55583528) has the molecular formula C22H17FN4O4S and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID55583528
Molecular FormulaC22H17FN4O4S
Molecular Weight452.47 g/mol
Exact Mass452.10
IUPAC Nameethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)nc1-c1ccccc1
InChIInChI=1S/C22H17FN4O4S/c1-2-31-21(30)19-18(13-6-4-3-5-7-13)26-22(32-19)25-17(28)11-27-12-24-16-9-8-14(23)10-15(16)20(27)29/h3-10,12H,2,11H2,1H3,(H,25,26,28)
InChIKeyKLFCZNOUXRWMCJ-UHFFFAOYSA-N
XLogP3.47
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 55575215
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
N-(4,5-diphenyl-1,3-thiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 26177375
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 46581458
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 30840666
ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55414773
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16575050
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-[(5-fluoro-2-methoxybenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55509740
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 46581294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 55583528) is ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KLFCZNOUXRWMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4S/c1-2-31-21(30)19-18(13-6-4-3-5-7-13)26-22(32-19)25-17(28)11-27-12-24-16-9-8-14(23)10-15(16)20(27)29/h3-10,12H,2,11H2,1H3,(H,25,26,28).
What are the key properties of ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55583528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).