methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C19H16ClF4N3O3S — CID 167416205

IUPACmethyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CCCC1C(c1cc(/N=c3\scc(C(F)(F)F)n3C)c(F)cc1Cl)=NO2
InChIInChI=1S/C19H16ClF4N3O3S/c1-27-14(19(22,23)24)8-31-17(27)25-13-6-9(11(20)7-12(13)21)15-10-4-3-5-18(10,30-26-15)16(28)29-2/h6-8,10H,3-5H2,1-2H3/b25-17-
InChIKeyYPZGXXKXGYNNFD-UQQQWYQISA-N
MW477.87 g/mol
LogP4.58
Rot. Bonds3

About methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 167416205) has the molecular formula C19H16ClF4N3O3S and a molecular weight of 477.87 g/mol. Its IUPAC name is methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID167416205
Molecular FormulaC19H16ClF4N3O3S
Molecular Weight477.87 g/mol
Exact Mass477.05
IUPAC Namemethyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CCCC1C(c1cc(/N=c3\scc(C(F)(F)F)n3C)c(F)cc1Cl)=NO2
InChIInChI=1S/C19H16ClF4N3O3S/c1-27-14(19(22,23)24)8-31-17(27)25-13-6-9(11(20)7-12(13)21)15-10-4-3-5-18(10,30-26-15)16(28)29-2/h6-8,10H,3-5H2,1-2H3/b25-17-
InChIKeyYPZGXXKXGYNNFD-UQQQWYQISA-N
XLogP4.58
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2-chloro-4-fluoro-5-hydrazinylphenyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662493
methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662681
methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662487
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
2,2,2-trifluoroethyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662531
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 163398407
[(E)-ethylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662516
[(E)-3,3-dimethylbutan-2-ylideneamino] 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
CID 166662518
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 67892655
ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 146323887
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride
CID 140893805

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 167416205) is methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is COC(=O)C12CCCC1C(c1cc(/N=c3\scc(C(F)(F)F)n3C)c(F)cc1Cl)=NO2.
What is the InChIKey of methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is YPZGXXKXGYNNFD-UQQQWYQISA-N. The full InChI is InChI=1S/C19H16ClF4N3O3S/c1-27-14(19(22,23)24)8-31-17(27)25-13-6-9(11(20)7-12(13)21)15-10-4-3-5-18(10,30-26-15)16(28)29-2/h6-8,10H,3-5H2,1-2H3/b25-17-.
What are the key properties of methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 477.87 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-4-fluoro-5-[[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]amino]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 167416205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).