propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C26H25N3O5S — CID 2010210

IUPACpropan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)Cn1cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c2ccccc21
InChIInChI=1S/C26H25N3O5S/c1-16(2)34-25(32)17-8-7-9-19(12-17)27-26-28(3)24(31)22(35-26)13-18-14-29(15-23(30)33-4)21-11-6-5-10-20(18)21/h5-14,16H,15H2,1-4H3/b22-13+,27-26-
InChIKeyXZBSDXSVMGVNOW-YDBRLVANSA-N
MW491.57 g/mol
LogP4.61
Rot. Bonds6

About propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 2010210) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID2010210
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Namepropan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)Cn1cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c2ccccc21
InChIInChI=1S/C26H25N3O5S/c1-16(2)34-25(32)17-8-7-9-19(12-17)27-26-28(3)24(31)22(35-26)13-18-14-29(15-23(30)33-4)21-11-6-5-10-20(18)21/h5-14,16H,15H2,1-4H3/b22-13+,27-26-
InChIKeyXZBSDXSVMGVNOW-YDBRLVANSA-N
XLogP4.61
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5036209
propan-2-yl 3-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485460
propan-2-yl 3-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485455
2-[3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 6058252
ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4290128
methyl 3-[[5-[(4-bromophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3998674
methyl 3-[[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3439838
methyl 3-[[5-[(5-bromofuran-2-yl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4643100
2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 4218373
N-(furan-2-ylmethyl)-2-[3-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 1233260
methyl 3-[[5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3353155
methyl 3-[[5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5234405

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 2010210) is propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)Cn1cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c2ccccc21.
What is the InChIKey of propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is XZBSDXSVMGVNOW-YDBRLVANSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-16(2)34-25(32)17-8-7-9-19(12-17)27-26-28(3)24(31)22(35-26)13-18-14-29(15-23(30)33-4)21-11-6-5-10-20(18)21/h5-14,16H,15H2,1-4H3/b22-13+,27-26-.
What are the key properties of propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 491.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(5E)-5-[[1-(2-methoxy-2-oxoethyl)indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 2010210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).