ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H34Cl2N2O6S — CID 126039608

IUPACethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4cccc(C)c4)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C35H34Cl2N2O6S/c1-7-43-34(41)30-21(5)38-35-39(31(30)24-11-12-27(45-19(2)3)28(17-24)42-6)33(40)29(46-35)16-23-14-25(36)32(26(37)15-23)44-18-22-10-8-9-20(4)13-22/h8-17,19,31H,7,18H2,1-6H3/b29-16-/t31-/m1/s1
InChIKeyNICQNYIDYLBZCX-OKMHPQNISA-N
MW681.64 g/mol
LogP6.79
Rot. Bonds10

About ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039608) has the molecular formula C35H34Cl2N2O6S and a molecular weight of 681.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126039608
Molecular FormulaC35H34Cl2N2O6S
Molecular Weight681.64 g/mol
Exact Mass680.15
IUPAC Nameethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4cccc(C)c4)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C35H34Cl2N2O6S/c1-7-43-34(41)30-21(5)38-35-39(31(30)24-11-12-27(45-19(2)3)28(17-24)42-6)33(40)29(46-35)16-23-14-25(36)32(26(37)15-23)44-18-22-10-8-9-20(4)13-22/h8-17,19,31H,7,18H2,1-6H3/b29-16-/t31-/m1/s1
InChIKeyNICQNYIDYLBZCX-OKMHPQNISA-N
XLogP6.79
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.64
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044142
ethyl (2Z,5S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045963
ethyl (2Z,5R)-2-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053877
ethyl (2Z,5S)-2-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041049
ethyl (2Z,5R)-2-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040653
ethyl (2Z,5S)-2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041314
ethyl (2E,5S)-2-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056865
ethyl (2Z,5S)-2-[[3,5-dichloro-4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044591
ethyl (2Z,5S)-2-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039068
ethyl (2Z,5S)-2-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047119
ethyl (2E,5R)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041294
ethyl (2E,5S)-2-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049448

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039608) is ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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(Cl)c(OCc4cccc(C)c4)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NICQNYIDYLBZCX-OKMHPQNISA-N. The full InChI is InChI=1S/C35H34Cl2N2O6S/c1-7-43-34(41)30-21(5)38-35-39(31(30)24-11-12-27(45-19(2)3)28(17-24)42-6)33(40)29(46-35)16-23-14-25(36)32(26(37)15-23)44-18-22-10-8-9-20(4)13-22/h8-17,19,31H,7,18H2,1-6H3/b29-16-/t31-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 681.64 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).