(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

C38H32N4O5S — CID 99649591

IUPAC(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
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1OC
InChIInChI=1S/C38H32N4O5S/c1-23-9-5-8-12-30(23)41-36(43)34-24(2)40-38-42(35(34)26-15-18-31(45-3)32(20-26)46-4)37(44)33(48-38)19-25-13-16-29(17-14-25)47-22-28-11-7-6-10-27(28)21-39/h5-20,35H,22H2,1-4H3,(H,41,43)/b33-19+/t35-/m1/s1
InChIKeyONGVTTDOFMMHAG-XJNHXSSVSA-N
MW656.76 g/mol
LogP5.65
Rot. Bonds9

About (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

(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 (PubChem CID 99649591) has the molecular formula C38H32N4O5S and a molecular weight of 656.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99649591
Molecular FormulaC38H32N4O5S
Molecular Weight656.76 g/mol
Exact Mass656.21
IUPAC Name(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
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1OC
InChIInChI=1S/C38H32N4O5S/c1-23-9-5-8-12-30(23)41-36(43)34-24(2)40-38-42(35(34)26-15-18-31(45-3)32(20-26)46-4)37(44)33(48-38)19-25-13-16-29(17-14-25)47-22-28-11-7-6-10-27(28)21-39/h5-20,35H,22H2,1-4H3,(H,41,43)/b33-19+/t35-/m1/s1
InChIKeyONGVTTDOFMMHAG-XJNHXSSVSA-N
XLogP5.65
TPSA114.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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
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,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
ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98093581
ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598455
(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 (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039718
ethyl 2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3394862
(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
2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4232212
propan-2-yl 5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3378708
methyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043985

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5C#N)cc4)c(=O)n32)cc1OC.
What is the InChIKey of (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?
The InChIKey is ONGVTTDOFMMHAG-XJNHXSSVSA-N. The full InChI is InChI=1S/C38H32N4O5S/c1-23-9-5-8-12-30(23)41-36(43)34-24(2)40-38-42(35(34)26-15-18-31(45-3)32(20-26)46-4)37(44)33(48-38)19-25-13-16-29(17-14-25)47-22-28-11-7-6-10-27(28)21-39/h5-20,35H,22H2,1-4H3,(H,41,43)/b33-19+/t35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 656.76 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99649591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).