methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C20H15FN2O3S2 — CID 11840865

IUPACmethyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O3S2/c1-11-16(19(25)26-2)17(12-5-7-13(21)8-6-12)23-18(24)15(28-20(23)22-11)10-14-4-3-9-27-14/h3-10,17H,1-2H3/b15-10+
InChIKeyXCAAVVDPAFEZJK-XNTDXEJSSA-N
MW414.48 g/mol
LogP2.61
Rot. Bonds3

About methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11840865) has the molecular formula C20H15FN2O3S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID11840865
Molecular FormulaC20H15FN2O3S2
Molecular Weight414.48 g/mol
Exact Mass414.05
IUPAC Namemethyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O3S2/c1-11-16(19(25)26-2)17(12-5-7-13(21)8-6-12)23-18(24)15(28-20(23)22-11)10-14-4-3-9-27-14/h3-10,17H,1-2H3/b15-10+
InChIKeyXCAAVVDPAFEZJK-XNTDXEJSSA-N
XLogP2.61
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-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

Ethyl 2,7-dimethyl-3-oxo-5-phenyl-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 2768116
ethyl 7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
8-methyl-6-(3-methyl-2-thiophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester
CID 660234
prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 660932
propan-2-yl 2,7-dimethyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 661824
2-methoxyethyl 7-methyl-3-oxo-5-(2-thienyl)-2-(2-thienylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2924411
ethyl 2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244068
isopropyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244762
isobutyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3245615
methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate
CID 24789261
ethyl (6S)-8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 789669
methyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2873127

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11840865) is methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1ccc(F)cc1.
What is the InChIKey of methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XCAAVVDPAFEZJK-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H15FN2O3S2/c1-11-16(19(25)26-2)17(12-5-7-13(21)8-6-12)23-18(24)15(28-20(23)22-11)10-14-4-3-9-27-14/h3-10,17H,1-2H3/b15-10+.
What are the key properties of methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11840865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).