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

C32H27Br2ClN2O5S — CID 21213179

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c(=O)n2C1c1ccc(OCC)cc1
InChIInChI=1S/C32H27Br2ClN2O5S/c1-4-40-22-12-10-20(11-13-22)28-27(31(39)41-5-2)18(3)36-32-37(28)30(38)26(43-32)16-19-14-23(33)29(24(34)15-19)42-17-21-8-6-7-9-25(21)35/h6-16,28H,4-5,17H2,1-3H3/b26-16-
InChIKeyFWXKWCIAKJQZTA-QQXSKIMKSA-N
MW746.90 g/mol
LogP6.95
Rot. Bonds9

About 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

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 (PubChem CID 21213179) has the molecular formula C32H27Br2ClN2O5S and a molecular weight of 746.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID21213179
Molecular FormulaC32H27Br2ClN2O5S
Molecular Weight746.90 g/mol
Exact Mass743.97
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c(=O)n2C1c1ccc(OCC)cc1
InChIInChI=1S/C32H27Br2ClN2O5S/c1-4-40-22-12-10-20(11-13-22)28-27(31(39)41-5-2)18(3)36-32-37(28)30(38)26(43-32)16-19-14-23(33)29(24(34)15-19)42-17-21-8-6-7-9-25(21)35/h6-16,28H,4-5,17H2,1-3H3/b26-16-
InChIKeyFWXKWCIAKJQZTA-QQXSKIMKSA-N
XLogP6.95
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

ethyl (5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442520
ethyl (5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442521
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6039000
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 (5S)-2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444969
ethyl (2Z,5R)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543749
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 (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597297
ethyl (2Z)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6144526
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
ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044117
ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)c(=O)n2C1c1ccc(OCC)cc1.
What is the InChIKey of 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?
The InChIKey is FWXKWCIAKJQZTA-QQXSKIMKSA-N. The full InChI is InChI=1S/C32H27Br2ClN2O5S/c1-4-40-22-12-10-20(11-13-22)28-27(31(39)41-5-2)18(3)36-32-37(28)30(38)26(43-32)16-19-14-23(33)29(24(34)15-19)42-17-21-8-6-7-9-25(21)35/h6-16,28H,4-5,17H2,1-3H3/b26-16-.
What are the key properties of 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?
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 has a molecular weight of 746.90 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21213179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).