ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H27BrN2O4S — CID 126003471

IUPACethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C34H27BrN2O4S/c1-3-40-33(39)30-21(2)36-34-37(31(30)24-13-15-26(35)16-14-24)32(38)29(42-34)19-22-11-17-27(18-12-22)41-20-25-9-6-8-23-7-4-5-10-28(23)25/h4-19,31H,3,20H2,1-2H3/b29-19-/t31-/m0/s1
InChIKeyFGFGMSAJPQQGBJ-HVDVVURSSA-N
MW639.57 g/mol
LogP6.29
Rot. Bonds7

About ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003471) has the molecular formula C34H27BrN2O4S and a molecular weight of 639.57 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126003471
Molecular FormulaC34H27BrN2O4S
Molecular Weight639.57 g/mol
Exact Mass638.09
IUPAC Nameethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C34H27BrN2O4S/c1-3-40-33(39)30-21(2)36-34-37(31(30)24-13-15-26(35)16-14-24)32(38)29(42-34)19-22-11-17-27(18-12-22)41-20-25-9-6-8-23-7-4-5-10-28(23)25/h4-19,31H,3,20H2,1-2H3/b29-19-/t31-/m0/s1
InChIKeyFGFGMSAJPQQGBJ-HVDVVURSSA-N
XLogP6.29
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98050050
ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6081302
ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3117855
(5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 129444977
ethyl (2Z,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 93026991
ethyl (2E,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27307863
ethyl (2E)-5-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23428530
ethyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40624042
ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6265236
ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3385310
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126084340
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98071186

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003471) is ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FGFGMSAJPQQGBJ-HVDVVURSSA-N. The full InChI is InChI=1S/C34H27BrN2O4S/c1-3-40-33(39)30-21(2)36-34-37(31(30)24-13-15-26(35)16-14-24)32(38)29(42-34)19-22-11-17-27(18-12-22)41-20-25-9-6-8-23-7-4-5-10-28(23)25/h4-19,31H,3,20H2,1-2H3/b29-19-/t31-/m0/s1.
What are the key properties of ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.57 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).