ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C21H19N3O3S — CID 39708515

IUPACethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc[nH]3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-3-27-20(26)17-13(2)23-21-24(18(17)14-8-5-4-6-9-14)19(25)16(28-21)12-15-10-7-11-22-15/h4-12,18,22H,3H2,1-2H3/b16-12+/t18-/m1/s1
InChIKeyFDVBFMDWZWIMIB-FXFXYLOPSA-N
MW393.47 g/mol
LogP2.13
Rot. Bonds4

About ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 39708515) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID39708515
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Nameethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc[nH]3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-3-27-20(26)17-13(2)23-21-24(18(17)14-8-5-4-6-9-14)19(25)16(28-21)12-15-10-7-11-22-15/h4-12,18,22H,3H2,1-2H3/b16-12+/t18-/m1/s1
InChIKeyFDVBFMDWZWIMIB-FXFXYLOPSA-N
XLogP2.13
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-bromophenyl)-7-methyl-3-oxo-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4776707
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
ethyl (2Z,5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5443639
ethyl 7-methyl-3-oxo-5-phenyl-2-(pyridin-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2848975
ethyl (2E,5S)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140268
ethyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40624042
4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 2719173
ethyl (2Z,5S)-2-benzylidene-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2246708
ethyl 2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853807
ethyl (2E,5S)-7-methyl-3-oxo-5-phenyl-2-(thiophen-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2554873
ethyl (2E)-7-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19590059
ethyl (2E)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11837974

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 39708515) is ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc[nH]3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FDVBFMDWZWIMIB-FXFXYLOPSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-27-20(26)17-13(2)23-21-24(18(17)14-8-5-4-6-9-14)19(25)16(28-21)12-15-10-7-11-22-15/h4-12,18,22H,3H2,1-2H3/b16-12+/t18-/m1/s1.
What are the key properties of ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-7-methyl-3-oxo-5-phenyl-2-(1H-pyrrol-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 39708515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).