ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H34N4O6S — CID 126175891

IUPACethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C36H34N4O6S/c1-4-46-35(43)31-22(2)37-36-40(33(31)32-26-11-6-5-9-23(26)13-14-28(32)44-3)34(42)29(47-36)19-24-20-39(27-12-8-7-10-25(24)27)21-30(41)38-15-17-45-18-16-38/h5-14,19-20,33H,4,15-18,21H2,1-3H3/b29-19+/t33-/m0/s1
InChIKeyQHTCXCPACYSJOH-NAKLGTERSA-N
MW650.76 g/mol
LogP3.77
Rot. Bonds7

About ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126175891) has the molecular formula C36H34N4O6S and a molecular weight of 650.76 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126175891
Molecular FormulaC36H34N4O6S
Molecular Weight650.76 g/mol
Exact Mass650.22
IUPAC Nameethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C36H34N4O6S/c1-4-46-35(43)31-22(2)37-36-40(33(31)32-26-11-6-5-9-23(26)13-14-28(32)44-3)34(42)29(47-36)19-24-20-39(27-12-8-7-10-25(24)27)21-30(41)38-15-17-45-18-16-38/h5-14,19-20,33H,4,15-18,21H2,1-3H3/b29-19+/t33-/m0/s1
InChIKeyQHTCXCPACYSJOH-NAKLGTERSA-N
XLogP3.77
TPSA104.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.76
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126171476
ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556976
ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126165083
ethyl (2E,5R)-5-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175195
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177955
ethyl 2-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23878630
ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175794
ethyl (2Z,5S)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99667817
ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98123733
ethyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293709
ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293707
ethyl (2Z)-2-[(2-chlorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343555

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126175891) is ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QHTCXCPACYSJOH-NAKLGTERSA-N. The full InChI is InChI=1S/C36H34N4O6S/c1-4-46-35(43)31-22(2)37-36-40(33(31)32-26-11-6-5-9-23(26)13-14-28(32)44-3)34(42)29(47-36)19-24-20-39(27-12-8-7-10-25(24)27)21-30(41)38-15-17-45-18-16-38/h5-14,19-20,33H,4,15-18,21H2,1-3H3/b29-19+/t33-/m0/s1.
What are the key properties of ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 650.76 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126175891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).