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

C22H19ClN2O3S2 — CID 27283198

IUPACpropan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1
InChIInChI=1S/C22H19ClN2O3S2/c1-12(2)28-21(27)18-13(3)24-22-25(19(18)16-5-4-10-29-16)20(26)17(30-22)11-14-6-8-15(23)9-7-14/h4-12,19H,1-3H3/b17-11+/t19-/m1/s1
InChIKeyLRTJQAMLGULLMZ-GTENMVSRSA-N
MW458.99 g/mol
LogP3.90
Rot. Bonds4

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

propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 27283198) has the molecular formula C22H19ClN2O3S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID27283198
Molecular FormulaC22H19ClN2O3S2
Molecular Weight458.99 g/mol
Exact Mass458.05
IUPAC Namepropan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1
InChIInChI=1S/C22H19ClN2O3S2/c1-12(2)28-21(27)18-13(3)24-22-25(19(18)16-5-4-10-29-16)20(26)17(30-22)11-14-6-8-15(23)9-7-14/h4-12,19H,1-3H3/b17-11+/t19-/m1/s1
InChIKeyLRTJQAMLGULLMZ-GTENMVSRSA-N
XLogP3.90
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

propan-2-yl (2E,5S)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 984410
propan-2-yl (2Z,5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2144094
propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2131954
2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445405
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6089689
propan-2-yl (2Z,5S)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2144218
propan-2-yl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2144223
methyl (5R)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444939
methyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6374768
propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 984916
propan-2-yl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069204
propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3391651

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 27283198) is propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1.
What is the InChIKey of propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LRTJQAMLGULLMZ-GTENMVSRSA-N. The full InChI is InChI=1S/C22H19ClN2O3S2/c1-12(2)28-21(27)18-13(3)24-22-25(19(18)16-5-4-10-29-16)20(26)17(30-22)11-14-6-8-15(23)9-7-14/h4-12,19H,1-3H3/b17-11+/t19-/m1/s1.
What are the key properties of propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 458.99 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5S)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 27283198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).