ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate

C19H16F3N3O3S2 — CID 42950977

IUPACethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
SMILESCCOC(=O)C(C(=O)CSc1nc(C(F)(F)F)nc2ccccc12)c1nc(C)cs1
InChIInChI=1S/C19H16F3N3O3S2/c1-3-28-17(27)14(16-23-10(2)8-29-16)13(26)9-30-15-11-6-4-5-7-12(11)24-18(25-15)19(20,21)22/h4-8,14H,3,9H2,1-2H3
InChIKeyYRPYLGSDDKULAM-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.42
Rot. Bonds7

About ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate

ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate (PubChem CID 42950977) has the molecular formula C19H16F3N3O3S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
PubChem CID42950977
Molecular FormulaC19H16F3N3O3S2
Molecular Weight455.48 g/mol
Exact Mass455.06
IUPAC Nameethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
SMILESCCOC(=O)C(C(=O)CSc1nc(C(F)(F)F)nc2ccccc12)c1nc(C)cs1
InChIInChI=1S/C19H16F3N3O3S2/c1-3-28-17(27)14(16-23-10(2)8-29-16)13(26)9-30-15-11-6-4-5-7-12(11)24-18(25-15)19(20,21)22/h4-8,14H,3,9H2,1-2H3
InChIKeyYRPYLGSDDKULAM-UHFFFAOYSA-N
XLogP4.42
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate with MolForge

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Related Compounds

ethyl (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
CID 98286303
ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
CID 8024886
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 40818676
ethyl 4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 47024737
ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98368343
ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 42950971
ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98382987
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98383871
N-[2-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 60545390
3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol
CID 21003265
ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98403714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate?
The IUPAC name of ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate (CID 42950977) is ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate is CCOC(=O)C(C(=O)CSc1nc(C(F)(F)F)nc2ccccc12)c1nc(C)cs1.
What is the InChIKey of ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate?
The InChIKey is YRPYLGSDDKULAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S2/c1-3-28-17(27)14(16-23-10(2)8-29-16)13(26)9-30-15-11-6-4-5-7-12(11)24-18(25-15)19(20,21)22/h4-8,14H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate?
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate has a molecular weight of 455.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 42950977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).