ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H37N3O6S — CID 124540837

IUPACethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C35H37N3O6S/c1-6-43-34(40)29-30(23-12-8-7-9-13-23)36-35-38(31(29)26-15-10-16-27(41-4)32(26)42-5)33(39)28(45-35)19-24-18-21(2)37(22(24)3)20-25-14-11-17-44-25/h7-10,12-13,15-16,18-19,25,31H,6,11,14,17,20H2,1-5H3/b28-19-/t25-,31+/m0/s1
InChIKeyDBBXXMBNWWLJOX-SQQLRZTMSA-N
MW627.76 g/mol
LogP4.55
Rot. Bonds9

About ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124540837) has the molecular formula C35H37N3O6S and a molecular weight of 627.76 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124540837
Molecular FormulaC35H37N3O6S
Molecular Weight627.76 g/mol
Exact Mass627.24
IUPAC Nameethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C35H37N3O6S/c1-6-43-34(40)29-30(23-12-8-7-9-13-23)36-35-38(31(29)26-15-10-16-27(41-4)32(26)42-5)33(39)28(45-35)19-24-18-21(2)37(22(24)3)20-25-14-11-17-44-25/h7-10,12-13,15-16,18-19,25,31H,6,11,14,17,20H2,1-5H3/b28-19-/t25-,31+/m0/s1
InChIKeyDBBXXMBNWWLJOX-SQQLRZTMSA-N
XLogP4.55
TPSA93.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40736682
ethyl (2Z)-5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46497762
ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23910169
ethyl (2Z,5R)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126203487
ethyl (2Z)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6185553
ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98123806
ethyl (2Z,5S)-2-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126210441
ethyl (2Z,5S)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126210433
ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6162319
ethyl 2-[(4-chlorophenyl)methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23991133
ethyl (5S)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444052
ethyl (5S)-2-(1H-indol-3-ylmethylidene)-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444682

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124540837) is ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(C[C@@H]4CCCO4)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DBBXXMBNWWLJOX-SQQLRZTMSA-N. The full InChI is InChI=1S/C35H37N3O6S/c1-6-43-34(40)29-30(23-12-8-7-9-13-23)36-35-38(31(29)26-15-10-16-27(41-4)32(26)42-5)33(39)28(45-35)19-24-18-21(2)37(22(24)3)20-25-14-11-17-44-25/h7-10,12-13,15-16,18-19,25,31H,6,11,14,17,20H2,1-5H3/b28-19-/t25-,31+/m0/s1.
What are the key properties of ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 627.76 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(2,3-dimethoxyphenyl)-2-[[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124540837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).