methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C21H17ClN2O3S2 — CID 984980

IUPACmethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3S2/c1-11-8-9-28-15(11)10-16-19(25)24-18(13-4-6-14(22)7-5-13)17(20(26)27-3)12(2)23-21(24)29-16/h4-10,18H,1-3H3/b16-10+/t18-/m0/s1
InChIKeyZRNBMWLDVDVVBG-BXBHGGAKSA-N
MW444.97 g/mol
LogP3.43
Rot. Bonds3

About methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 984980) has the molecular formula C21H17ClN2O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID984980
Molecular FormulaC21H17ClN2O3S2
Molecular Weight444.97 g/mol
Exact Mass444.04
IUPAC Namemethyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3S2/c1-11-8-9-28-15(11)10-16-19(25)24-18(13-4-6-14(22)7-5-13)17(20(26)27-3)12(2)23-21(24)29-16/h4-10,18H,1-3H3/b16-10+/t18-/m0/s1
InChIKeyZRNBMWLDVDVVBG-BXBHGGAKSA-N
XLogP3.43
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 986088
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 (2Z,5S)-5-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92945636
methyl (2Z,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2129591
methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4538887
methyl (2Z,5S)-2-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248965
methyl (2Z)-5-(4-chlorophenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235768
methyl (2Z)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21235760
methyl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2851944
methyl 2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3395986
methyl (2Z,5R)-5-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124585099
ethyl 7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3574793

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 984980) is methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZRNBMWLDVDVVBG-BXBHGGAKSA-N. The full InChI is InChI=1S/C21H17ClN2O3S2/c1-11-8-9-28-15(11)10-16-19(25)24-18(13-4-6-14(22)7-5-13)17(20(26)27-3)12(2)23-21(24)29-16/h4-10,18H,1-3H3/b16-10+/t18-/m0/s1.
What are the key properties of methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 444.97 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 984980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).