ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H29Cl2N3O4S — CID 124586918

IUPACethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1
InChIInChI=1S/C34H29Cl2N3O4S/c1-4-42-25-14-11-21(12-15-25)31-30(33(41)43-5-2)20(3)37-34-39(31)32(40)29(44-34)16-23-19-38(28-9-7-6-8-26(23)28)18-22-10-13-24(35)17-27(22)36/h6-17,19,31H,4-5,18H2,1-3H3/b29-16-/t31-/m1/s1
InChIKeyVKDTZQLQTQVXTE-OKMHPQNISA-N
MW646.60 g/mol
LogP6.51
Rot. Bonds8

About ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586918) has the molecular formula C34H29Cl2N3O4S and a molecular weight of 646.60 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124586918
Molecular FormulaC34H29Cl2N3O4S
Molecular Weight646.60 g/mol
Exact Mass645.13
IUPAC Nameethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1
InChIInChI=1S/C34H29Cl2N3O4S/c1-4-42-25-14-11-21(12-15-25)31-30(33(41)43-5-2)20(3)37-34-39(31)32(40)29(44-34)16-23-19-38(28-9-7-6-8-26(23)28)18-22-10-13-24(35)17-27(22)36/h6-17,19,31H,4-5,18H2,1-3H3/b29-16-/t31-/m1/s1
InChIKeyVKDTZQLQTQVXTE-OKMHPQNISA-N
XLogP6.51
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649590
ethyl (2Z,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649507
ethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]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 126045591
ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154773
ethyl (2E)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21170478
ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3384743
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586356
propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053940
ethyl (2E)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21170477
ethyl (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98075493
(2Z,5S)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124649905
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124535575

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586918) is ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VKDTZQLQTQVXTE-OKMHPQNISA-N. The full InChI is InChI=1S/C34H29Cl2N3O4S/c1-4-42-25-14-11-21(12-15-25)31-30(33(41)43-5-2)20(3)37-34-39(31)32(40)29(44-34)16-23-19-38(28-9-7-6-8-26(23)28)18-22-10-13-24(35)17-27(22)36/h6-17,19,31H,4-5,18H2,1-3H3/b29-16-/t31-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 646.60 g/mol, XLogP of 6.51, 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-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).