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

C26H21ClF3N3O4S — CID 58530551

IUPACmethyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CCCC1
InChIInChI=1S/C26H21ClF3N3O4S/c1-37-23(35)25(8-2-3-9-25)33-22(34)21(38-24(33)36)11-15-4-7-20-17(10-15)13-31-32(20)14-16-5-6-18(27)12-19(16)26(28,29)30/h4-7,10-13H,2-3,8-9,14H2,1H3/b21-11-
InChIKeyQORUBTIBKCUOOI-NHDPSOOVSA-N
MW563.99 g/mol
LogP6.28
Rot. Bonds5

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

methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate (PubChem CID 58530551) has the molecular formula C26H21ClF3N3O4S and a molecular weight of 563.99 g/mol. Its IUPAC name is methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate
PubChem CID58530551
Molecular FormulaC26H21ClF3N3O4S
Molecular Weight563.99 g/mol
Exact Mass563.09
IUPAC Namemethyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CCCC1
InChIInChI=1S/C26H21ClF3N3O4S/c1-37-23(35)25(8-2-3-9-25)33-22(34)21(38-24(33)36)11-15-4-7-20-17(10-15)13-31-32(20)14-16-5-6-18(27)12-19(16)26(28,29)30/h4-7,10-13H,2-3,8-9,14H2,1H3/b21-11-
InChIKeyQORUBTIBKCUOOI-NHDPSOOVSA-N
XLogP6.28
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.99
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate (CID 58530551) is methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate is COC(=O)C1(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CCCC1.
What is the InChIKey of methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate?
The InChIKey is QORUBTIBKCUOOI-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4S/c1-37-23(35)25(8-2-3-9-25)33-22(34)21(38-24(33)36)11-15-4-7-20-17(10-15)13-31-32(20)14-16-5-6-18(27)12-19(16)26(28,29)30/h4-7,10-13H,2-3,8-9,14H2,1H3/b21-11-.
What are the key properties of methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate?
methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate has a molecular weight of 563.99 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 58530551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).