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

C35H29ClN2O5S — CID 98087111

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C35H29ClN2O5S/c1-4-42-34(40)30-21(2)37-35-38(31(30)24-12-6-5-7-13-24)33(39)29(44-35)19-22-17-27(36)32(28(18-22)41-3)43-20-25-15-10-14-23-11-8-9-16-26(23)25/h5-19,31H,4,20H2,1-3H3/b29-19-/t31-/m1/s1
InChIKeyKEQCMCLMKLKKRM-WOSHRIRTSA-N
MW625.15 g/mol
LogP6.19
Rot. Bonds8

About 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

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 (PubChem CID 98087111) has the molecular formula C35H29ClN2O5S and a molecular weight of 625.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID98087111
Molecular FormulaC35H29ClN2O5S
Molecular Weight625.15 g/mol
Exact Mass624.15
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C35H29ClN2O5S/c1-4-42-34(40)30-21(2)37-35-38(31(30)24-12-6-5-7-13-24)33(39)29(44-35)19-22-17-27(36)32(28(18-22)41-3)43-20-25-15-10-14-23-11-8-9-16-26(23)25/h5-19,31H,4,20H2,1-3H3/b29-19-/t31-/m1/s1
InChIKeyKEQCMCLMKLKKRM-WOSHRIRTSA-N
XLogP6.19
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.15
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[3-iodo-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 3795677
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,5R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99658500
ethyl (2Z,5S)-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600396
ethyl (2E)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11837961
ethyl (2Z)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6181585
methyl (2Z,5S)-2-[[3-bromo-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 124587370
ethyl (2E,5S)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126092715
ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6058977
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 (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98069010
ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KEQCMCLMKLKKRM-WOSHRIRTSA-N. The full InChI is InChI=1S/C35H29ClN2O5S/c1-4-42-34(40)30-21(2)37-35-38(31(30)24-12-6-5-7-13-24)33(39)29(44-35)19-22-17-27(36)32(28(18-22)41-3)43-20-25-15-10-14-23-11-8-9-16-26(23)25/h5-19,31H,4,20H2,1-3H3/b29-19-/t31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 625.15 g/mol, XLogP of 6.19, 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-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 is sourced from PubChem (CID 98087111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).