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

C30H30Cl2N2O8S — CID 126040653

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C30H30Cl2N2O8S/c1-7-40-29(37)25-16(4)33-30-34(26(25)18-8-9-21(42-15(2)3)22(13-18)38-5)28(36)23(43-30)12-17-10-19(31)27(20(32)11-17)41-14-24(35)39-6/h8-13,15,26H,7,14H2,1-6H3/b23-12-/t26-/m1/s1
InChIKeyPYYBVKWQIGOSRG-FVTDTAELSA-N
MW649.55 g/mol
LogP4.45
Rot. Bonds10

About 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

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 (PubChem CID 126040653) has the molecular formula C30H30Cl2N2O8S and a molecular weight of 649.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126040653
Molecular FormulaC30H30Cl2N2O8S
Molecular Weight649.55 g/mol
Exact Mass648.11
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C30H30Cl2N2O8S/c1-7-40-29(37)25-16(4)33-30-34(26(25)18-8-9-21(42-15(2)3)22(13-18)38-5)28(36)23(43-30)12-17-10-19(31)27(20(32)11-17)41-14-24(35)39-6/h8-13,15,26H,7,14H2,1-6H3/b23-12-/t26-/m1/s1
InChIKeyPYYBVKWQIGOSRG-FVTDTAELSA-N
XLogP4.45
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-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 126038606
2-[2,6-dichloro-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126036561
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
ethyl (2E,5S)-2-[(3,5-dichloro-2-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039927
ethyl (2Z,5R)-2-[[3-chloro-4-(cyanomethoxy)-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 126041975
ethyl (2E,5S)-2-[(3,5-dichloro-2-propan-2-yloxyphenyl)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 126045656
ethyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2-ethoxy-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 126040889
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-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,5R)-2-[(3,5-dichloro-4-prop-2-ynoxyphenyl)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 126042433
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)OC)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-(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?
The InChIKey is PYYBVKWQIGOSRG-FVTDTAELSA-N. The full InChI is InChI=1S/C30H30Cl2N2O8S/c1-7-40-29(37)25-16(4)33-30-34(26(25)18-8-9-21(42-15(2)3)22(13-18)38-5)28(36)23(43-30)12-17-10-19(31)27(20(32)11-17)41-14-24(35)39-6/h8-13,15,26H,7,14H2,1-6H3/b23-12-/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 649.55 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126040653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).