ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26BrN3O4S2 — CID 126155715

IUPACethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H26BrN3O4S2/c1-5-39-30(37)27-17(2)33-31-35(28(27)19-11-13-23(38-4)20(32)16-19)29(36)26(41-31)15-18-10-12-22-25(14-18)40-24-9-7-6-8-21(24)34(22)3/h6-16,28H,5H2,1-4H3/b26-15+/t28-/m1/s1
InChIKeyGCPQCYNYYLPKIC-JBDHCHCMSA-N
MW648.60 g/mol
LogP5.80
Rot. Bonds5

About ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126155715) has the molecular formula C31H26BrN3O4S2 and a molecular weight of 648.60 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126155715
Molecular FormulaC31H26BrN3O4S2
Molecular Weight648.60 g/mol
Exact Mass647.05
IUPAC Nameethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H26BrN3O4S2/c1-5-39-30(37)27-17(2)33-31-35(28(27)19-11-13-23(38-4)20(32)16-19)29(36)26(41-31)15-18-10-12-22-25(14-18)40-24-9-7-6-8-21(24)34(22)3/h6-16,28H,5H2,1-4H3/b26-15+/t28-/m1/s1
InChIKeyGCPQCYNYYLPKIC-JBDHCHCMSA-N
XLogP5.80
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126155915
ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151882
ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 17387064
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597319
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529410
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126091343
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98219947
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-methoxyphenyl)methylidene]-5-(4-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009011
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,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 (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554445

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126155715) is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GCPQCYNYYLPKIC-JBDHCHCMSA-N. The full InChI is InChI=1S/C31H26BrN3O4S2/c1-5-39-30(37)27-17(2)33-31-35(28(27)19-11-13-23(38-4)20(32)16-19)29(36)26(41-31)15-18-10-12-22-25(14-18)40-24-9-7-6-8-21(24)34(22)3/h6-16,28H,5H2,1-4H3/b26-15+/t28-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 648.60 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126155715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).