methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate

C28H20ClF3N4O4S — CID 58530392

IUPACmethyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(Cc1cccnc1)N1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C28H20ClF3N4O4S/c1-40-26(38)23(10-17-3-2-8-33-13-17)36-25(37)24(41-27(36)39)11-16-4-7-22-19(9-16)14-34-35(22)15-18-5-6-20(29)12-21(18)28(30,31)32/h2-9,11-14,23H,10,15H2,1H3/b24-11-
InChIKeyWEDRBTJTQMJFOA-MYKKPKGFSA-N
MW601.01 g/mol
LogP5.97
Rot. Bonds7

About methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate

methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate (PubChem CID 58530392) has the molecular formula C28H20ClF3N4O4S and a molecular weight of 601.01 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate
PubChem CID58530392
Molecular FormulaC28H20ClF3N4O4S
Molecular Weight601.01 g/mol
Exact Mass600.08
IUPAC Namemethyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C(Cc1cccnc1)N1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C28H20ClF3N4O4S/c1-40-26(38)23(10-17-3-2-8-33-13-17)36-25(37)24(41-27(36)39)11-16-4-7-22-19(9-16)14-34-35(22)15-18-5-6-20(29)12-21(18)28(30,31)32/h2-9,11-14,23H,10,15H2,1H3/b24-11-
InChIKeyWEDRBTJTQMJFOA-MYKKPKGFSA-N
XLogP5.97
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate (CID 58530392) is methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate is COC(=O)C(Cc1cccnc1)N1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.
What is the InChIKey of methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate?
The InChIKey is WEDRBTJTQMJFOA-MYKKPKGFSA-N. The full InChI is InChI=1S/C28H20ClF3N4O4S/c1-40-26(38)23(10-17-3-2-8-33-13-17)36-25(37)24(41-27(36)39)11-16-4-7-22-19(9-16)14-34-35(22)15-18-5-6-20(29)12-21(18)28(30,31)32/h2-9,11-14,23H,10,15H2,1H3/b24-11-.
What are the key properties of methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate?
methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate has a molecular weight of 601.01 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 58530392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).