methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29ClN2O6S — CID 126042774

IUPACmethyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1ccc(COc2ccc(Cl)cc2/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1
InChIInChI=1S/C33H29ClN2O6S/c1-4-25-28(32(39)40-3)29(21-9-7-6-8-10-21)36-30(37)27(43-33(36)35-25)18-23-17-24(34)15-16-26(23)42-19-20-11-13-22(14-12-20)31(38)41-5-2/h6-18,29H,4-5,19H2,1-3H3/b27-18+/t29-/m1/s1
InChIKeyRBRUIRPTQLXFRM-PQRKSKNISA-N
MW617.12 g/mol
LogP5.21
Rot. Bonds9

About methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042774) has the molecular formula C33H29ClN2O6S and a molecular weight of 617.12 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126042774
Molecular FormulaC33H29ClN2O6S
Molecular Weight617.12 g/mol
Exact Mass616.14
IUPAC Namemethyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1ccc(COc2ccc(Cl)cc2/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1
InChIInChI=1S/C33H29ClN2O6S/c1-4-25-28(32(39)40-3)29(21-9-7-6-8-10-21)36-30(37)27(43-33(36)35-25)18-23-17-24(34)15-16-26(23)42-19-20-11-13-22(14-12-20)31(38)41-5-2/h6-18,29H,4-5,19H2,1-3H3/b27-18+/t29-/m1/s1
InChIKeyRBRUIRPTQLXFRM-PQRKSKNISA-N
XLogP5.21
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.12
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2E,5S)-2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126050972
methyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044830
methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036726
methyl (2E,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038306
methyl (2Z,5R)-7-ethyl-2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048462
methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037339
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042574
methyl (2Z,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039458
methyl (2Z,5R)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053806
methyl (2Z,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039570
methyl (2Z,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045151
methyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5031470

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042774) is methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1ccc(COc2ccc(Cl)cc2/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1.
What is the InChIKey of methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RBRUIRPTQLXFRM-PQRKSKNISA-N. The full InChI is InChI=1S/C33H29ClN2O6S/c1-4-25-28(32(39)40-3)29(21-9-7-6-8-10-21)36-30(37)27(43-33(36)35-25)18-23-17-24(34)15-16-26(23)42-19-20-11-13-22(14-12-20)31(38)41-5-2/h6-18,29H,4-5,19H2,1-3H3/b27-18+/t29-/m1/s1.
What are the key properties of methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 617.12 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-2-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).