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

C29H23FN2O4S — CID 5296557

IUPACmethyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4F)cc3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C29H23FN2O4S/c1-18-25(28(34)35-2)26(20-8-4-3-5-9-20)32-27(33)24(37-29(32)31-18)16-19-12-14-22(15-13-19)36-17-21-10-6-7-11-23(21)30/h3-16,26H,17H2,1-2H3/b24-16+
InChIKeyAGAMSODARNNSAE-LFVJCYFKSA-N
MW514.58 g/mol
LogP4.13
Rot. Bonds6

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

methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5296557) has the molecular formula C29H23FN2O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5296557
Molecular FormulaC29H23FN2O4S
Molecular Weight514.58 g/mol
Exact Mass514.14
IUPAC Namemethyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4F)cc3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C29H23FN2O4S/c1-18-25(28(34)35-2)26(20-8-4-3-5-9-20)32-27(33)24(37-29(32)31-18)16-19-12-14-22(15-13-19)36-17-21-10-6-7-11-23(21)30/h3-16,26H,17H2,1-2H3/b24-16+
InChIKeyAGAMSODARNNSAE-LFVJCYFKSA-N
XLogP4.13
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-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

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5296557) is methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4F)cc3)c(=O)n2C1c1ccccc1.
What is the InChIKey of methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AGAMSODARNNSAE-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H23FN2O4S/c1-18-25(28(34)35-2)26(20-8-4-3-5-9-20)32-27(33)24(37-29(32)31-18)16-19-12-14-22(15-13-19)36-17-21-10-6-7-11-23(21)30/h3-16,26H,17H2,1-2H3/b24-16+.
What are the key properties of methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5296557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).