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

C35H28Br2N2O5S — CID 124599890

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Br)cc4)c(Br)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C35H28Br2N2O5S/c1-4-43-34(41)30-20(2)38-35-39(32(30)31-25-8-6-5-7-23(25)12-16-28(31)42-3)33(40)29(45-35)18-22-11-15-27(26(37)17-22)44-19-21-9-13-24(36)14-10-21/h5-18,32H,4,19H2,1-3H3/b29-18-/t32-/m0/s1
InChIKeyVLMWIJXYHJYPJC-NXYYLBPMSA-N
MW748.49 g/mol
LogP7.06
Rot. Bonds8

About 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

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 (PubChem CID 124599890) has the molecular formula C35H28Br2N2O5S and a molecular weight of 748.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124599890
Molecular FormulaC35H28Br2N2O5S
Molecular Weight748.49 g/mol
Exact Mass746.01
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Br)cc4)c(Br)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C35H28Br2N2O5S/c1-4-43-34(41)30-20(2)38-35-39(32(30)31-25-8-6-5-7-23(25)12-16-28(31)42-3)33(40)29(45-35)18-22-11-15-27(26(37)17-22)44-19-21-9-13-24(36)14-10-21/h5-18,32H,4,19H2,1-3H3/b29-18-/t32-/m0/s1
InChIKeyVLMWIJXYHJYPJC-NXYYLBPMSA-N
XLogP7.06
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.49
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[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,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599210
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)-5-(4-bromophenyl)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002016
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 (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
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,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599973
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097729
ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337084
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Br)cc4)c(Br)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is VLMWIJXYHJYPJC-NXYYLBPMSA-N. The full InChI is InChI=1S/C35H28Br2N2O5S/c1-4-43-34(41)30-20(2)38-35-39(32(30)31-25-8-6-5-7-23(25)12-16-28(31)42-3)33(40)29(45-35)18-22-11-15-27(26(37)17-22)44-19-21-9-13-24(36)14-10-21/h5-18,32H,4,19H2,1-3H3/b29-18-/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 748.49 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124599890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).