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

C33H30BrN3O5S2 — CID 126155915

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br
InChIInChI=1S/C33H30BrN3O5S2/c1-6-41-25-16-20(21(34)17-24(25)40-5)30-29(32(39)42-7-2)18(3)35-33-37(30)31(38)28(44-33)15-19-12-13-23-27(14-19)43-26-11-9-8-10-22(26)36(23)4/h8-17,30H,6-7H2,1-5H3/b28-15+/t30-/m0/s1
InChIKeyLQEZAYRRRHOCIB-XSTKMXAKSA-N
MW692.66 g/mol
LogP6.20
Rot. Bonds7

About 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

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 (PubChem CID 126155915) has the molecular formula C33H30BrN3O5S2 and a molecular weight of 692.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126155915
Molecular FormulaC33H30BrN3O5S2
Molecular Weight692.66 g/mol
Exact Mass691.08
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br
InChIInChI=1S/C33H30BrN3O5S2/c1-6-41-25-16-20(21(34)17-24(25)40-5)30-29(32(39)42-7-2)18(3)35-33-37(30)31(38)28(44-33)15-19-12-13-23-27(14-19)43-26-11-9-8-10-22(26)36(23)4/h8-17,30H,6-7H2,1-5H3/b28-15+/t30-/m0/s1
InChIKeyLQEZAYRRRHOCIB-XSTKMXAKSA-N
XLogP6.20
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.66
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090269
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126093654
ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126084401
ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090464
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126095992
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090521
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126087913
ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126343774
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126089357
ethyl (2E,5S)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126157569

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@H]1c1cc(OCC)c(OC)cc1Br.
What is the InChIKey of 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?
The InChIKey is LQEZAYRRRHOCIB-XSTKMXAKSA-N. The full InChI is InChI=1S/C33H30BrN3O5S2/c1-6-41-25-16-20(21(34)17-24(25)40-5)30-29(32(39)42-7-2)18(3)35-33-37(30)31(38)28(44-33)15-19-12-13-23-27(14-19)43-26-11-9-8-10-22(26)36(23)4/h8-17,30H,6-7H2,1-5H3/b28-15+/t30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 692.66 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126155915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).