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

C27H22N2O3S2 — CID 2717588

IUPACethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccs1
InChIInChI=1S/C27H22N2O3S2/c1-3-32-26(31)22-23(19-8-5-4-6-9-19)28-27-29(24(22)20-10-7-15-33-20)25(30)21(34-27)16-18-13-11-17(2)12-14-18/h4-16,24H,3H2,1-2H3/b21-16+/t24-/m1/s1
InChIKeyFOAPSYOTLBOPFJ-MWKGPOOMSA-N
MW486.62 g/mol
LogP4.31
Rot. Bonds5

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

ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2717588) has the molecular formula C27H22N2O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2717588
Molecular FormulaC27H22N2O3S2
Molecular Weight486.62 g/mol
Exact Mass486.11
IUPAC Nameethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccs1
InChIInChI=1S/C27H22N2O3S2/c1-3-32-26(31)22-23(19-8-5-4-6-9-19)28-27-29(24(22)20-10-7-15-33-20)25(30)21(34-27)16-18-13-11-17(2)12-14-18/h4-16,24H,3H2,1-2H3/b21-16+/t24-/m1/s1
InChIKeyFOAPSYOTLBOPFJ-MWKGPOOMSA-N
XLogP4.31
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2Z,5R)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717585
ethyl (2Z,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717587
ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23768818
ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19574809
ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99658167
ethyl (2Z,5S)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40736524
ethyl (5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442932
ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3645709
ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21234499
ethyl (2Z,5S)-2-[(4-methylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557441
ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126164362
ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871410

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2717588) is ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccs1.
What is the InChIKey of ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FOAPSYOTLBOPFJ-MWKGPOOMSA-N. The full InChI is InChI=1S/C27H22N2O3S2/c1-3-32-26(31)22-23(19-8-5-4-6-9-19)28-27-29(24(22)20-10-7-15-33-20)25(30)21(34-27)16-18-13-11-17(2)12-14-18/h4-16,24H,3H2,1-2H3/b21-16+/t24-/m1/s1.
What are the key properties of ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2717588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).