ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H34N4O7S — CID 126281169

IUPACethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C31H34N4O7S/c1-6-42-30(37)27-19(3)32-31-34(28(27)23-17-22(40-4)8-10-25(23)41-5)29(36)26(43-31)16-20-15-21(35(38)39)7-9-24(20)33-13-11-18(2)12-14-33/h7-10,15-18,28H,6,11-14H2,1-5H3/b26-16+/t28-/m1/s1
InChIKeyRYAGSVBMZNSFCG-UQDCTOEPSA-N
MW606.70 g/mol
LogP3.96
Rot. Bonds8

About ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126281169) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126281169
Molecular FormulaC31H34N4O7S
Molecular Weight606.70 g/mol
Exact Mass606.21
IUPAC Nameethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C31H34N4O7S/c1-6-42-30(37)27-19(3)32-31-34(28(27)23-17-22(40-4)8-10-25(23)41-5)29(36)26(43-31)16-20-15-21(35(38)39)7-9-24(20)33-13-11-18(2)12-14-33/h7-10,15-18,28H,6,11-14H2,1-5H3/b26-16+/t28-/m1/s1
InChIKeyRYAGSVBMZNSFCG-UQDCTOEPSA-N
XLogP3.96
TPSA125.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442700
ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442699
(2Z,5R)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106752
(2Z,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126089832
ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443992
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6076062
ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442805
ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126280435
ethyl (2Z)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6112077
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286004
propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126280482
ethyl (2Z)-5-(2,5-dimethoxyphenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6292337

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126281169) is ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RYAGSVBMZNSFCG-UQDCTOEPSA-N. The full InChI is InChI=1S/C31H34N4O7S/c1-6-42-30(37)27-19(3)32-31-34(28(27)23-17-22(40-4)8-10-25(23)41-5)29(36)26(43-31)16-20-15-21(35(38)39)7-9-24(20)33-13-11-18(2)12-14-33/h7-10,15-18,28H,6,11-14H2,1-5H3/b26-16+/t28-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 606.70 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126281169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).