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

C42H37N3O6S — CID 3712643

IUPAC5-(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
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)N=c3sc(=Cc4ccc(OCc5cccc6ccccc56)c(OC)c4)c(=O)n32)cc1OC
InChIInChI=1S/C42H37N3O6S/c1-25-11-6-9-16-32(25)44-40(46)38-26(2)43-42-45(39(38)29-18-20-33(48-3)36(23-29)50-5)41(47)37(52-42)22-27-17-19-34(35(21-27)49-4)51-24-30-14-10-13-28-12-7-8-15-31(28)30/h6-23,39H,24H2,1-5H3,(H,44,46)
InChIKeyVSXYAHABCAHBNK-UHFFFAOYSA-N
MW711.84 g/mol
LogP6.94
Rot. Bonds10

About 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

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 (PubChem CID 3712643) has the molecular formula C42H37N3O6S and a molecular weight of 711.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID3712643
Molecular FormulaC42H37N3O6S
Molecular Weight711.84 g/mol
Exact Mass711.24
IUPAC Name5-(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
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)N=c3sc(=Cc4ccc(OCc5cccc6ccccc56)c(OC)c4)c(=O)n32)cc1OC
InChIInChI=1S/C42H37N3O6S/c1-25-11-6-9-16-32(25)44-40(46)38-26(2)43-42-45(39(38)29-18-20-33(48-3)36(23-29)50-5)41(47)37(52-42)22-27-17-19-34(35(21-27)49-4)51-24-30-14-10-13-28-12-7-8-15-31(28)30/h6-23,39H,24H2,1-5H3,(H,44,46)
InChIKeyVSXYAHABCAHBNK-UHFFFAOYSA-N
XLogP6.94
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.84
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
(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
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
(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
(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
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442141
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126095517
2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-methyl-5-(5-methylfuran-2-yl)-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5261744
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049640
(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
(5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129444916
(2E,5S)-5-(4-methoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126090433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)N=c3sc(=Cc4ccc(OCc5cccc6ccccc56)c(OC)c4)c(=O)n32)cc1OC.
What is the InChIKey of 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?
The InChIKey is VSXYAHABCAHBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O6S/c1-25-11-6-9-16-32(25)44-40(46)38-26(2)43-42-45(39(38)29-18-20-33(48-3)36(23-29)50-5)41(47)37(52-42)22-27-17-19-34(35(21-27)49-4)51-24-30-14-10-13-28-12-7-8-15-31(28)30/h6-23,39H,24H2,1-5H3,(H,44,46).
What are the key properties of 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?
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 has a molecular weight of 711.84 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3712643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).