ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H27Br2ClN2O5S — CID 124599901

IUPACethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C35H27Br2ClN2O5S/c1-4-44-34(42)29-19(2)39-35-40(31(29)30-23-11-7-5-9-21(23)13-14-27(30)43-3)33(41)28(46-35)17-20-15-24(36)32(25(37)16-20)45-18-22-10-6-8-12-26(22)38/h5-17,31H,4,18H2,1-3H3/b28-17-/t31-/m1/s1
InChIKeyDEBYSCXONKWVFD-MXLMUYMQSA-N
MW782.94 g/mol
LogP7.72
Rot. Bonds8

About ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599901) has the molecular formula C35H27Br2ClN2O5S and a molecular weight of 782.94 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599901
Molecular FormulaC35H27Br2ClN2O5S
Molecular Weight782.94 g/mol
Exact Mass779.97
IUPAC Nameethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C35H27Br2ClN2O5S/c1-4-44-34(42)29-19(2)39-35-40(31(29)30-23-11-7-5-9-21(23)13-14-27(30)43-3)33(41)28(46-35)17-20-15-24(36)32(25(37)16-20)45-18-22-10-6-8-12-26(22)38/h5-17,31H,4,18H2,1-3H3/b28-17-/t31-/m1/s1
InChIKeyDEBYSCXONKWVFD-MXLMUYMQSA-N
XLogP7.72
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599880
ethyl (5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444667
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599886
ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600020
ethyl (2Z,5R)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007266
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599890
ethyl (2Z)-2-[(2-chlorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343555
ethyl (2Z,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99658500
ethyl (2Z,5R)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599976
ethyl (5R)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444869
ethyl (2E,5S)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126092715
ethyl (2Z)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21213179

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599901) is ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DEBYSCXONKWVFD-MXLMUYMQSA-N. The full InChI is InChI=1S/C35H27Br2ClN2O5S/c1-4-44-34(42)29-19(2)39-35-40(31(29)30-23-11-7-5-9-21(23)13-14-27(30)43-3)33(41)28(46-35)17-20-15-24(36)32(25(37)16-20)45-18-22-10-6-8-12-26(22)38/h5-17,31H,4,18H2,1-3H3/b28-17-/t31-/m1/s1.
What are the key properties of ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 782.94 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).