ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27ClN2O7S — CID 124558520

IUPACethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-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(OC)c3)c(=O)n2[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C31H27ClN2O7S/c1-5-40-30(37)26-17(2)33-31-34(27(26)21-12-8-10-19-9-6-7-11-20(19)21)29(36)24(42-31)15-18-13-22(32)28(23(14-18)38-3)41-16-25(35)39-4/h6-15,27H,5,16H2,1-4H3/b24-15+/t27-/m1/s1
InChIKeyVPUDMCGWBAKGIQ-JYXZFHPPSA-N
MW607.08 g/mol
LogP4.17
Rot. Bonds8

About ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124558520) has the molecular formula C31H27ClN2O7S and a molecular weight of 607.08 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124558520
Molecular FormulaC31H27ClN2O7S
Molecular Weight607.08 g/mol
Exact Mass606.12
IUPAC Nameethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-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(OC)c3)c(=O)n2[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C31H27ClN2O7S/c1-5-40-30(37)26-17(2)33-31-34(27(26)21-12-8-10-19-9-6-7-11-20(19)21)29(36)24(42-31)15-18-13-22(32)28(23(14-18)38-3)41-16-25(35)39-4/h6-15,27H,5,16H2,1-4H3/b24-15+/t27-/m1/s1
InChIKeyVPUDMCGWBAKGIQ-JYXZFHPPSA-N
XLogP4.17
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.08
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054012
ethyl (2Z,5R)-2-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98087111
ethyl (2Z,5S)-2-[(3-chloro-5-methoxy-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 126037948
ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98451319
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124587138
ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92962299
ethyl (2E,5R)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126059776
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 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4687470
ethyl (2Z,5R)-2-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)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 126039522
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 (2Z,5S)-2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)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 126044458

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124558520) is ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-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(OC)c3)c(=O)n2[C@@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VPUDMCGWBAKGIQ-JYXZFHPPSA-N. The full InChI is InChI=1S/C31H27ClN2O7S/c1-5-40-30(37)26-17(2)33-31-34(27(26)21-12-8-10-19-9-6-7-11-20(19)21)29(36)24(42-31)15-18-13-22(32)28(23(14-18)38-3)41-16-25(35)39-4/h6-15,27H,5,16H2,1-4H3/b24-15+/t27-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.08 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124558520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).