ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H35FN4O6S — CID 124600910

IUPACethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C37H35FN4O6S/c1-5-9-28-33(36(45)48-6-2)34(27-19-25(46-3)16-17-30(27)47-4)42-35(44)31(49-37(42)40-28)18-22-20-41(29-11-8-7-10-26(22)29)21-32(43)39-24-14-12-23(38)13-15-24/h7-8,10-20,34H,5-6,9,21H2,1-4H3,(H,39,43)/b31-18-/t34-/m0/s1
InChIKeyDMJWSAGZWRZMBY-HTDPGAKESA-N
MW682.77 g/mol
LogP5.33
Rot. Bonds11

About ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600910) has the molecular formula C37H35FN4O6S and a molecular weight of 682.77 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124600910
Molecular FormulaC37H35FN4O6S
Molecular Weight682.77 g/mol
Exact Mass682.23
IUPAC Nameethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C37H35FN4O6S/c1-5-9-28-33(36(45)48-6-2)34(27-19-25(46-3)16-17-30(27)47-4)42-35(44)31(49-37(42)40-28)18-22-20-41(29-11-8-7-10-26(22)29)21-32(43)39-24-14-12-23(38)13-15-24/h7-8,10-20,34H,5-6,9,21H2,1-4H3,(H,39,43)/b31-18-/t34-/m0/s1
InChIKeyDMJWSAGZWRZMBY-HTDPGAKESA-N
XLogP5.33
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126035979
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177955
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042175
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293800
ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6111677
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046776
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039542
ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602279
ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229002
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036051
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053317
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036174

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600910) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DMJWSAGZWRZMBY-HTDPGAKESA-N. The full InChI is InChI=1S/C37H35FN4O6S/c1-5-9-28-33(36(45)48-6-2)34(27-19-25(46-3)16-17-30(27)47-4)42-35(44)31(49-37(42)40-28)18-22-20-41(29-11-8-7-10-26(22)29)21-32(43)39-24-14-12-23(38)13-15-24/h7-8,10-20,34H,5-6,9,21H2,1-4H3,(H,39,43)/b31-18-/t34-/m0/s1.
What are the key properties of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 682.77 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).