(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

C35H37N3O5S — CID 126115027

IUPAC(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C)cc4)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C35H37N3O5S/c1-7-37(8-2)34(40)31-23(4)36-35-38(32(31)28-20-27(41-5)17-18-29(28)42-6)33(39)30(44-35)19-24-13-15-26(16-14-24)43-21-25-11-9-22(3)10-12-25/h9-20,32H,7-8,21H2,1-6H3/b30-19+/t32-/m1/s1
InChIKeyYTEQJKGKPCEVCB-GSTVVXAASA-N
MW611.76 g/mol
LogP5.01
Rot. Bonds10

About (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

(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 (PubChem CID 126115027) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126115027
Molecular FormulaC35H37N3O5S
Molecular Weight611.76 g/mol
Exact Mass611.25
IUPAC Name(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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C)cc4)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C35H37N3O5S/c1-7-37(8-2)34(40)31-23(4)36-35-38(32(31)28-20-27(41-5)17-18-29(28)42-6)33(39)30(44-35)19-24-13-15-26(16-14-24)43-21-25-11-9-22(3)10-12-25/h9-20,32H,7-8,21H2,1-6H3/b30-19+/t32-/m1/s1
InChIKeyYTEQJKGKPCEVCB-GSTVVXAASA-N
XLogP5.01
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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)-N,N-diethyl-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102745
(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
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107717
(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,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-[(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,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98219742
(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
(2E,5R)-2-[(3-chloro-4-ethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107408
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C)cc4)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (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?
The InChIKey is YTEQJKGKPCEVCB-GSTVVXAASA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-7-37(8-2)34(40)31-23(4)36-35-38(32(31)28-20-27(41-5)17-18-29(28)42-6)33(39)30(44-35)19-24-13-15-26(16-14-24)43-21-25-11-9-22(3)10-12-25/h9-20,32H,7-8,21H2,1-6H3/b30-19+/t32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.76 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126115027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).