ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H35N3O5S — CID 126004707

IUPACethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4c(C)cc(C)cc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C40H35N3O5S/c1-6-48-39(45)33-36(26-15-11-8-12-16-26)42-40-43(37(33)27-17-18-30(46-4)31(21-27)47-5)38(44)32(49-40)22-29-28-20-23(2)19-24(3)34(28)41-35(29)25-13-9-7-10-14-25/h7-22,37,41H,6H2,1-5H3/b32-22+/t37-/m0/s1
InChIKeySWICJMUFUFUGOM-IKVVTWMSSA-N
MW669.80 g/mol
LogP6.72
Rot. Bonds8

About ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126004707) has the molecular formula C40H35N3O5S and a molecular weight of 669.80 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126004707
Molecular FormulaC40H35N3O5S
Molecular Weight669.80 g/mol
Exact Mass669.23
IUPAC Nameethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4c(C)cc(C)cc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C40H35N3O5S/c1-6-48-39(45)33-36(26-15-11-8-12-16-26)42-40-43(37(33)27-17-18-30(46-4)31(21-27)47-5)38(44)32(49-40)22-29-28-20-23(2)19-24(3)34(28)41-35(29)25-13-9-7-10-14-25/h7-22,37,41H,6H2,1-5H3/b32-22+/t37-/m0/s1
InChIKeySWICJMUFUFUGOM-IKVVTWMSSA-N
XLogP6.72
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126342641
ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126001833
ethyl (2E,5R)-3-oxo-5,7-diphenyl-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126005732
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[(5-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126000429
ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441952
ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126000667
ethyl 5-(3,4-dimethoxyphenyl)-2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4136476
ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126344027
ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258784
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207784
ethyl (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207802
3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 21207810

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126004707) is ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3c(-c4ccccc4)[nH]c4c(C)cc(C)cc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SWICJMUFUFUGOM-IKVVTWMSSA-N. The full InChI is InChI=1S/C40H35N3O5S/c1-6-48-39(45)33-36(26-15-11-8-12-16-26)42-40-43(37(33)27-17-18-30(46-4)31(21-27)47-5)38(44)32(49-40)22-29-28-20-23(2)19-24(3)34(28)41-35(29)25-13-9-7-10-14-25/h7-22,37,41H,6H2,1-5H3/b32-22+/t37-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 669.80 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126004707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).