ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H32ClN3O4S — CID 126390197

IUPACethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C39H32ClN3O4S/c1-4-47-38(46)32-33(26-10-6-5-7-11-26)41-39-43(34(32)27-18-16-25(17-19-27)23(2)3)37(45)35(48-39)31-29-12-8-9-13-30(29)42(36(31)44)22-24-14-20-28(40)21-15-24/h5-21,23,34H,4,22H2,1-3H3/b35-31+/t34-/m1/s1
InChIKeyBQEXHHPQNARFQN-SAJNGQRPSA-N
MW674.22 g/mol
LogP6.63
Rot. Bonds7

About ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126390197) has the molecular formula C39H32ClN3O4S and a molecular weight of 674.22 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126390197
Molecular FormulaC39H32ClN3O4S
Molecular Weight674.22 g/mol
Exact Mass673.18
IUPAC Nameethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C39H32ClN3O4S/c1-4-47-38(46)32-33(26-10-6-5-7-11-26)41-39-43(34(32)27-18-16-25(17-19-27)23(2)3)37(45)35(48-39)31-29-12-8-9-13-30(29)42(36(31)44)22-24-14-20-28(40)21-15-24/h5-21,23,34H,4,22H2,1-3H3/b35-31+/t34-/m1/s1
InChIKeyBQEXHHPQNARFQN-SAJNGQRPSA-N
XLogP6.63
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.22
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-5-(4-chlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126167935
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126394291
ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126390825
ethyl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126395947
ethyl 2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4231574
ethyl (2Z,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126143872
ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126393140
ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126124564
ethyl (2Z,5S)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126121416
ethyl (2E,5R)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126395538
ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126154035
ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126390929

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126390197) is ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BQEXHHPQNARFQN-SAJNGQRPSA-N. The full InChI is InChI=1S/C39H32ClN3O4S/c1-4-47-38(46)32-33(26-10-6-5-7-11-26)41-39-43(34(32)27-18-16-25(17-19-27)23(2)3)37(45)35(48-39)31-29-12-8-9-13-30(29)42(36(31)44)22-24-14-20-28(40)21-15-24/h5-21,23,34H,4,22H2,1-3H3/b35-31+/t34-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 674.22 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126390197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).