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

C32H29N3O5S2 — CID 126151882

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C32H29N3O5S2/c1-6-40-31(37)28-18(2)33-32-35(29(28)21-13-12-20(38-4)17-24(21)39-5)30(36)27(42-32)16-19-11-14-23-26(15-19)41-25-10-8-7-9-22(25)34(23)3/h7-17,29H,6H2,1-5H3/b27-16+/t29-/m1/s1
InChIKeyOSOVTDWJHOQYGM-MIUGUJGPSA-N
MW599.73 g/mol
LogP5.05
Rot. Bonds6

About 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

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 (PubChem CID 126151882) has the molecular formula C32H29N3O5S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126151882
Molecular FormulaC32H29N3O5S2
Molecular Weight599.73 g/mol
Exact Mass599.15
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C32H29N3O5S2/c1-6-40-31(37)28-18(2)33-32-35(29(28)21-13-12-20(38-4)17-24(21)39-5)30(36)27(42-32)16-19-11-14-23-26(15-19)41-25-10-8-7-9-22(25)34(23)3/h7-17,29H,6H2,1-5H3/b27-16+/t29-/m1/s1
InChIKeyOSOVTDWJHOQYGM-MIUGUJGPSA-N
XLogP5.05
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6107780
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-(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 (2Z)-5-(2,4-dimethoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6262442
(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126153399
ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1037242
ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441798
ethyl (2Z,5S)-5-(2,4-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2260726
ethyl (2Z,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2246985
ethyl (2Z,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543265
ethyl (2Z,5R)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598899
ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1018106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of 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?
The InChIKey is OSOVTDWJHOQYGM-MIUGUJGPSA-N. The full InChI is InChI=1S/C32H29N3O5S2/c1-6-40-31(37)28-18(2)33-32-35(29(28)21-13-12-20(38-4)17-24(21)39-5)30(36)27(42-32)16-19-11-14-23-26(15-19)41-25-10-8-7-9-22(25)34(23)3/h7-17,29H,6H2,1-5H3/b27-16+/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 599.73 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-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 126151882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).