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

C37H27Cl2N3O5S — CID 126390825

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC
InChIInChI=1S/C37H27Cl2N3O5S/c1-3-47-36(45)30-31(22-9-5-4-6-10-22)40-37-42(32(30)26-19-24(39)17-18-28(26)46-2)35(44)33(48-37)29-25-11-7-8-12-27(25)41(34(29)43)20-21-13-15-23(38)16-14-21/h4-19,32H,3,20H2,1-2H3/b33-29-/t32-/m0/s1
InChIKeyDQKALROVLRNILO-KLTDSXCCSA-N
MW696.61 g/mol
LogP6.17
Rot. Bonds7

About 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

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 (PubChem CID 126390825) has the molecular formula C37H27Cl2N3O5S and a molecular weight of 696.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126390825
Molecular FormulaC37H27Cl2N3O5S
Molecular Weight696.61 g/mol
Exact Mass695.10
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC
InChIInChI=1S/C37H27Cl2N3O5S/c1-3-47-36(45)30-31(22-9-5-4-6-10-22)40-37-42(32(30)26-19-24(39)17-18-28(26)46-2)35(44)33(48-37)29-25-11-7-8-12-27(25)41(34(29)43)20-21-13-15-23(38)16-14-21/h4-19,32H,3,20H2,1-2H3/b33-29-/t32-/m0/s1
InChIKeyDQKALROVLRNILO-KLTDSXCCSA-N
XLogP6.17
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.61
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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 (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126391875
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
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 (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 (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
propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126121675
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 (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126394748
ethyl (2Z,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126128534
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@H]1c1cc(Cl)ccc1OC.
What is the InChIKey of 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?
The InChIKey is DQKALROVLRNILO-KLTDSXCCSA-N. The full InChI is InChI=1S/C37H27Cl2N3O5S/c1-3-47-36(45)30-31(22-9-5-4-6-10-22)40-37-42(32(30)26-19-24(39)17-18-28(26)46-2)35(44)33(48-37)29-25-11-7-8-12-27(25)41(34(29)43)20-21-13-15-23(38)16-14-21/h4-19,32H,3,20H2,1-2H3/b33-29-/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 696.61 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126390825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).