ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H31BrN2O6S — CID 124602287

IUPACethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C33H31BrN2O6S/c1-6-41-32(38)29-20(3)35-33-36(30(29)23-12-14-25(39-4)24(34)17-23)31(37)28(43-33)16-22-11-13-26(27(15-22)40-5)42-18-21-9-7-19(2)8-10-21/h7-17,30H,6,18H2,1-5H3/b28-16+/t30-/m0/s1
InChIKeyAKIPNEDWPUTAGB-KAEGSSFASA-N
MW663.59 g/mol
LogP5.47
Rot. Bonds9

About ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602287) has the molecular formula C33H31BrN2O6S and a molecular weight of 663.59 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124602287
Molecular FormulaC33H31BrN2O6S
Molecular Weight663.59 g/mol
Exact Mass662.11
IUPAC Nameethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C33H31BrN2O6S/c1-6-41-32(38)29-20(3)35-33-36(30(29)23-12-14-25(39-4)24(34)17-23)31(37)28(43-33)16-22-11-13-26(27(15-22)40-5)42-18-21-9-7-19(2)8-10-21/h7-17,30H,6,18H2,1-5H3/b28-16+/t30-/m0/s1
InChIKeyAKIPNEDWPUTAGB-KAEGSSFASA-N
XLogP5.47
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.59
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097729
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599210
ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256834
ethyl (2E,5S)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126091195
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126092136
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597309
ethyl (2Z,5S)-2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052332
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5336182
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5336250
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126098892
ethyl (2E,5S)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040291
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055415

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602287) is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AKIPNEDWPUTAGB-KAEGSSFASA-N. The full InChI is InChI=1S/C33H31BrN2O6S/c1-6-41-32(38)29-20(3)35-33-36(30(29)23-12-14-25(39-4)24(34)17-23)31(37)28(43-33)16-22-11-13-26(27(15-22)40-5)42-18-21-9-7-19(2)8-10-21/h7-17,30H,6,18H2,1-5H3/b28-16+/t30-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 663.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).