ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H31BrN2O6S — CID 99675710

IUPACethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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(OC)c(OCc4ccccc4)cc3Br)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C36H31BrN2O6S/c1-5-44-35(41)31-21(2)38-36-39(33(31)32-25-14-10-9-13-23(25)15-16-27(32)42-3)34(40)30(46-36)18-24-17-28(43-4)29(19-26(24)37)45-20-22-11-7-6-8-12-22/h6-19,33H,5,20H2,1-4H3/b30-18+/t33-/m1/s1
InChIKeyRRBOWKJMEFRYTC-FSPONLMBSA-N
MW699.62 g/mol
LogP6.31
Rot. Bonds9

About ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99675710) has the molecular formula C36H31BrN2O6S and a molecular weight of 699.62 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID99675710
Molecular FormulaC36H31BrN2O6S
Molecular Weight699.62 g/mol
Exact Mass698.11
IUPAC Nameethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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(OC)c(OCc4ccccc4)cc3Br)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C36H31BrN2O6S/c1-5-44-35(41)31-21(2)38-36-39(33(31)32-25-14-10-9-13-23(25)15-16-27(32)42-3)34(40)30(46-36)18-24-17-28(43-4)29(19-26(24)37)45-20-22-11-7-6-8-12-22/h6-19,33H,5,20H2,1-4H3/b30-18+/t33-/m1/s1
InChIKeyRRBOWKJMEFRYTC-FSPONLMBSA-N
XLogP6.31
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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-[(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,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 (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004514
ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98123733
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 (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
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 (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293709
ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293707
ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126029372
(2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112720
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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 (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99675710) is ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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 (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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 (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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(OC)c(OCc4ccccc4)cc3Br)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RRBOWKJMEFRYTC-FSPONLMBSA-N. The full InChI is InChI=1S/C36H31BrN2O6S/c1-5-44-35(41)31-21(2)38-36-39(33(31)32-25-14-10-9-13-23(25)15-16-27(32)42-3)34(40)30(46-36)18-24-17-28(43-4)29(19-26(24)37)45-20-22-11-7-6-8-12-22/h6-19,33H,5,20H2,1-4H3/b30-18+/t33-/m1/s1.
What are the key properties of ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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 699.62 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)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 99675710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).