(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H36N4O8S — CID 126112112

IUPAC(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C35H36N4O8S/c1-7-37(8-2)34(41)31-21(3)36-35-38(32(31)26-19-25(44-4)14-16-27(26)45-5)33(40)30(48-35)18-23-11-15-28(29(17-23)46-6)47-20-22-9-12-24(13-10-22)39(42)43/h9-19,32H,7-8,20H2,1-6H3/b30-18+/t32-/m1/s1
InChIKeyKPFMGXUZMPCYOO-DXUGRCAZSA-N
MW672.76 g/mol
LogP4.62
Rot. Bonds12

About (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126112112) has the molecular formula C35H36N4O8S and a molecular weight of 672.76 g/mol. Its IUPAC name is (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126112112
Molecular FormulaC35H36N4O8S
Molecular Weight672.76 g/mol
Exact Mass672.23
IUPAC Name(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C35H36N4O8S/c1-7-37(8-2)34(41)31-21(3)36-35-38(32(31)26-19-25(44-4)14-16-27(26)45-5)33(40)30(48-35)18-23-11-15-28(29(17-23)46-6)47-20-22-9-12-24(13-10-22)39(42)43/h9-19,32H,7-8,20H2,1-6H3/b30-18+/t32-/m1/s1
InChIKeyKPFMGXUZMPCYOO-DXUGRCAZSA-N
XLogP4.62
TPSA134.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112554
(2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109392
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115027
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113685
ethyl 2-[4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126102533
ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126102542
(2E,5S)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114693
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099416
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100666
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100667
(2E,5S)-N,N-diethyl-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107476
(2E,5R)-N,N-diethyl-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107475

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126112112) is (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is KPFMGXUZMPCYOO-DXUGRCAZSA-N. The full InChI is InChI=1S/C35H36N4O8S/c1-7-37(8-2)34(41)31-21(3)36-35-38(32(31)26-19-25(44-4)14-16-27(26)45-5)33(40)30(48-35)18-23-11-15-28(29(17-23)46-6)47-20-22-9-12-24(13-10-22)39(42)43/h9-19,32H,7-8,20H2,1-6H3/b30-18+/t32-/m1/s1.
What are the key properties of (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 672.76 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126112112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).