(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C37H38N4O8S — CID 126156935

IUPAC(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C37H38N4O8S/c1-5-48-30-19-24(11-14-28(30)49-22-32(42)40-15-17-47-18-16-40)20-31-36(44)41-34(27-13-12-26(45-3)21-29(27)46-4)33(23(2)38-37(41)50-31)35(43)39-25-9-7-6-8-10-25/h6-14,19-21,34H,5,15-18,22H2,1-4H3,(H,39,43)/b31-20+/t34-/m0/s1
InChIKeyCUUFWENEOWGPJK-IYCJABBDSA-N
MW698.80 g/mol
LogP3.53
Rot. Bonds11

About (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126156935) has the molecular formula C37H38N4O8S and a molecular weight of 698.80 g/mol. Its IUPAC name is (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126156935
Molecular FormulaC37H38N4O8S
Molecular Weight698.80 g/mol
Exact Mass698.24
IUPAC Name(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C37H38N4O8S/c1-5-48-30-19-24(11-14-28(30)49-22-32(42)40-15-17-47-18-16-40)20-31-36(44)41-34(27-13-12-26(45-3)21-29(27)46-4)33(23(2)38-37(41)50-31)35(43)39-25-9-7-6-8-10-25/h6-14,19-21,34H,5,15-18,22H2,1-4H3,(H,39,43)/b31-20+/t34-/m0/s1
InChIKeyCUUFWENEOWGPJK-IYCJABBDSA-N
XLogP3.53
TPSA129.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177488
(2E,5R)-5-(4-chlorophenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126163936
(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126178376
(2Z,5S)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126165478
ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126173571
propan-2-yl (2Z,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126157724
ethyl (2E,5S)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126158615
2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 129443795
ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126173541
ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175794
(2E,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126173938
(2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1026734

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126156935) is (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is CUUFWENEOWGPJK-IYCJABBDSA-N. The full InChI is InChI=1S/C37H38N4O8S/c1-5-48-30-19-24(11-14-28(30)49-22-32(42)40-15-17-47-18-16-40)20-31-36(44)41-34(27-13-12-26(45-3)21-29(27)46-4)33(23(2)38-37(41)50-31)35(43)39-25-9-7-6-8-10-25/h6-14,19-21,34H,5,15-18,22H2,1-4H3,(H,39,43)/b31-20+/t34-/m0/s1.
What are the key properties of (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 698.80 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126156935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).