ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C20H19F3N4O5S — CID 10051012

IUPACethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O5S/c1-4-32-17(30)13-14(20(21,22)23)25-18(33-13)26-15(28)12(9(2)3)27-16(29)10-7-5-6-8-11(10)24-19(27)31/h5-9,12H,4H2,1-3H3,(H,24,31)(H,25,26,28)
InChIKeyXPTOFCRCRMCSHZ-UHFFFAOYSA-N
MW484.46 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 10051012) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID10051012
Molecular FormulaC20H19F3N4O5S
Molecular Weight484.46 g/mol
Exact Mass484.10
IUPAC Nameethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O5S/c1-4-32-17(30)13-14(20(21,22)23)25-18(33-13)26-15(28)12(9(2)3)27-16(29)10-7-5-6-8-11(10)24-19(27)31/h5-9,12H,4H2,1-3H3,(H,24,31)(H,25,26,28)
InChIKeyXPTOFCRCRMCSHZ-UHFFFAOYSA-N
XLogP3.18
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 10051012) is ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is XPTOFCRCRMCSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c1-4-32-17(30)13-14(20(21,22)23)25-18(33-13)26-15(28)12(9(2)3)27-16(29)10-7-5-6-8-11(10)24-19(27)31/h5-9,12H,4H2,1-3H3,(H,24,31)(H,25,26,28).
What are the key properties of ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 484.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10051012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).