2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C17H9ClF3NO5S — CID 6539642

IUPAC2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1=O
InChIInChI=1S/C17H9ClF3NO5S/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(27-12)6-13-15(25)22(7-14(23)24)16(26)28-13/h1-6H,7H2,(H,23,24)/b13-6-
InChIKeyDMOKRASGCJHODN-MLPAPPSSSA-N
MW431.78 g/mol
LogP4.74
Rot. Bonds4

About 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6539642) has the molecular formula C17H9ClF3NO5S and a molecular weight of 431.78 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6539642
Molecular FormulaC17H9ClF3NO5S
Molecular Weight431.78 g/mol
Exact Mass430.98
IUPAC Name2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1=O
InChIInChI=1S/C17H9ClF3NO5S/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(27-12)6-13-15(25)22(7-14(23)24)16(26)28-13/h1-6H,7H2,(H,23,24)/b13-6-
InChIKeyDMOKRASGCJHODN-MLPAPPSSSA-N
XLogP4.74
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 6539642) is 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1=O.
What is the InChIKey of 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DMOKRASGCJHODN-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H9ClF3NO5S/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(27-12)6-13-15(25)22(7-14(23)24)16(26)28-13/h1-6H,7H2,(H,23,24)/b13-6-.
What are the key properties of 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 431.78 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6539642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).