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

C41H35N3O5S — CID 99649589

IUPAC(2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5cccc6ccccc56)cc4)c(=O)n32)cc1OC
InChIInChI=1S/C41H35N3O5S/c1-25-10-5-8-15-33(25)43-39(45)37-26(2)42-41-44(38(37)29-18-21-34(47-3)35(23-29)48-4)40(46)36(50-41)22-27-16-19-31(20-17-27)49-24-30-13-9-12-28-11-6-7-14-32(28)30/h5-23,38H,24H2,1-4H3,(H,43,45)/b36-22+/t38-/m1/s1
InChIKeyLZSJQTWGBYVSAS-IUFRFNOJSA-N
MW681.81 g/mol
LogP6.93
Rot. Bonds9

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

(2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 99649589) has the molecular formula C41H35N3O5S and a molecular weight of 681.81 g/mol. Its IUPAC name is (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID99649589
Molecular FormulaC41H35N3O5S
Molecular Weight681.81 g/mol
Exact Mass681.23
IUPAC Name(2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5cccc6ccccc56)cc4)c(=O)n32)cc1OC
InChIInChI=1S/C41H35N3O5S/c1-25-10-5-8-15-33(25)43-39(45)37-26(2)42-41-44(38(37)29-18-21-34(47-3)35(23-29)48-4)40(46)36(50-41)22-27-16-19-31(20-17-27)49-24-30-13-9-12-28-11-6-7-14-32(28)30/h5-23,38H,24H2,1-4H3,(H,43,45)/b36-22+/t38-/m1/s1
InChIKeyLZSJQTWGBYVSAS-IUFRFNOJSA-N
XLogP6.93
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.81
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2E,5S)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99649595
5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3712643
(2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99649591
(5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 129444977
ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286823
(5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129442231
(5R)-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129442662
ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98050050
(2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40737582
(11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597684
ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003471
ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3117855

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 99649589) is (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5cccc6ccccc56)cc4)c(=O)n32)cc1OC.
What is the InChIKey of (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is LZSJQTWGBYVSAS-IUFRFNOJSA-N. The full InChI is InChI=1S/C41H35N3O5S/c1-25-10-5-8-15-33(25)43-39(45)37-26(2)42-41-44(38(37)29-18-21-34(47-3)35(23-29)48-4)40(46)36(50-41)22-27-16-19-31(20-17-27)49-24-30-13-9-12-28-11-6-7-14-32(28)30/h5-23,38H,24H2,1-4H3,(H,43,45)/b36-22+/t38-/m1/s1.
What are the key properties of (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 681.81 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 99649589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).