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

C26H19ClN2O3S — CID 22303779

IUPACmethyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2C1c1ccccc1Cl
InChIInChI=1S/C26H19ClN2O3S/c1-15-22(25(31)32-2)23(19-12-5-6-13-20(19)27)29-24(30)21(33-26(29)28-15)14-17-10-7-9-16-8-3-4-11-18(16)17/h3-14,23H,1-2H3/b21-14+
InChIKeyCPIHMTFNTYOCKG-KGENOOAVSA-N
MW474.97 g/mol
LogP4.21
Rot. Bonds3

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

methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22303779) has the molecular formula C26H19ClN2O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID22303779
Molecular FormulaC26H19ClN2O3S
Molecular Weight474.97 g/mol
Exact Mass474.08
IUPAC Namemethyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2C1c1ccccc1Cl
InChIInChI=1S/C26H19ClN2O3S/c1-15-22(25(31)32-2)23(19-12-5-6-13-20(19)27)29-24(30)21(33-26(29)28-15)14-17-10-7-9-16-8-3-4-11-18(16)17/h3-14,23H,1-2H3/b21-14+
InChIKeyCPIHMTFNTYOCKG-KGENOOAVSA-N
XLogP4.21
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2Z)-5-(2-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5340537
methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39861491
methyl 5-(2-chlorophenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23790643
ethyl (2Z,5S)-5-(2-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289940
methyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5441376
methyl (2Z,5S)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248385
methyl (5S)-5-(2-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444766
ethyl (5R)-5-(2-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445051
methyl (5S)-5-(2-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444470
methyl 2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3592055
methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442698
ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117055

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22303779) is methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2C1c1ccccc1Cl.
What is the InChIKey of methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CPIHMTFNTYOCKG-KGENOOAVSA-N. The full InChI is InChI=1S/C26H19ClN2O3S/c1-15-22(25(31)32-2)23(19-12-5-6-13-20(19)27)29-24(30)21(33-26(29)28-15)14-17-10-7-9-16-8-3-4-11-18(16)17/h3-14,23H,1-2H3/b21-14+.
What are the key properties of methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 474.97 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-(2-chlorophenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22303779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).