ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H19Cl2N3O5S — CID 126126806

IUPACethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC
InChIInChI=1S/C25H19Cl2N3O5S/c1-4-35-24(33)18-11(2)28-25-30(20(18)15-10-13(27)6-8-17(15)34-3)23(32)21(36-25)19-14-9-12(26)5-7-16(14)29-22(19)31/h5-10,20H,4H2,1-3H3,(H,29,31)/b21-19+/t20-/m0/s1
InChIKeyWAQZBGCSJVEACL-NHFXJNLRSA-N
MW544.42 g/mol
LogP3.44
Rot. Bonds4

About ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126126806) has the molecular formula C25H19Cl2N3O5S and a molecular weight of 544.42 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126126806
Molecular FormulaC25H19Cl2N3O5S
Molecular Weight544.42 g/mol
Exact Mass543.04
IUPAC Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC
InChIInChI=1S/C25H19Cl2N3O5S/c1-4-35-24(33)18-11(2)28-25-30(20(18)15-10-13(27)6-8-17(15)34-3)23(32)21(36-25)19-14-9-12(26)5-7-16(14)29-22(19)31/h5-10,20H,4H2,1-3H3,(H,29,31)/b21-19+/t20-/m0/s1
InChIKeyWAQZBGCSJVEACL-NHFXJNLRSA-N
XLogP3.44
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126127030
ethyl (2Z,5S)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126127032
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126123066
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117649
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126127978
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126126689
ethyl (2Z,5S)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126115879
ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126122221
ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117380
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126127429
ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052888
ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140307

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126126806) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC.
What is the InChIKey of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WAQZBGCSJVEACL-NHFXJNLRSA-N. The full InChI is InChI=1S/C25H19Cl2N3O5S/c1-4-35-24(33)18-11(2)28-25-30(20(18)15-10-13(27)6-8-17(15)34-3)23(32)21(36-25)19-14-9-12(26)5-7-16(14)29-22(19)31/h5-10,20H,4H2,1-3H3,(H,29,31)/b21-19+/t20-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126126806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).