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

C21H17ClN2O3S2 — CID 129444470

IUPACmethyl (5S)-5-(2-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=c2sc(=Cc3sccc3C)c(=O)n2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O3S2/c1-11-8-9-28-15(11)10-16-19(25)24-18(13-6-4-5-7-14(13)22)17(20(26)27-3)12(2)23-21(24)29-16/h4-10,18H,1-3H3/t18-/m1/s1
InChIKeyUHMXRLDFZMJXCW-GOSISDBHSA-N
MW444.97 g/mol
LogP3.43
Rot. Bonds3

About 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

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 (PubChem CID 129444470) has the molecular formula C21H17ClN2O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (5S)-5-(2-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID129444470
Molecular FormulaC21H17ClN2O3S2
Molecular Weight444.97 g/mol
Exact Mass444.04
IUPAC Namemethyl (5S)-5-(2-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=c2sc(=Cc3sccc3C)c(=O)n2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H17ClN2O3S2/c1-11-8-9-28-15(11)10-16-19(25)24-18(13-6-4-5-7-14(13)22)17(20(26)27-3)12(2)23-21(24)29-16/h4-10,18H,1-3H3/t18-/m1/s1
InChIKeyUHMXRLDFZMJXCW-GOSISDBHSA-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 (5S)-5-(2-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

2-methoxyethyl 5-(2-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5211754
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
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 (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 (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 (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
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
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
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 5-(2-chlorophenyl)-2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23963005
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N=c2sc(=Cc3sccc3C)c(=O)n2[C@@H]1c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is UHMXRLDFZMJXCW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17ClN2O3S2/c1-11-8-9-28-15(11)10-16-19(25)24-18(13-6-4-5-7-14(13)22)17(20(26)27-3)12(2)23-21(24)29-16/h4-10,18H,1-3H3/t18-/m1/s1.
What are the key properties of 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?
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 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 (5S)-5-(2-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 129444470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).