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

C22H15ClF3N3O4S — CID 58530563

IUPAC2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)cc12
InChIInChI=1S/C22H15ClF3N3O4S/c1-11-15-6-12(7-18-20(32)28(10-19(30)31)21(33)34-18)2-5-17(15)29(27-11)9-13-3-4-14(23)8-16(13)22(24,25)26/h2-8H,9-10H2,1H3,(H,30,31)/b18-7-
InChIKeyWTRPYSLSPJGGOO-WSVATBPTSA-N
MW509.89 g/mol
LogP5.19
Rot. Bonds5

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

2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58530563) has the molecular formula C22H15ClF3N3O4S and a molecular weight of 509.89 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID58530563
Molecular FormulaC22H15ClF3N3O4S
Molecular Weight509.89 g/mol
Exact Mass509.04
IUPAC Name2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)cc12
InChIInChI=1S/C22H15ClF3N3O4S/c1-11-15-6-12(7-18-20(32)28(10-19(30)31)21(33)34-18)2-5-17(15)29(27-11)9-13-3-4-14(23)8-16(13)22(24,25)26/h2-8H,9-10H2,1H3,(H,30,31)/b18-7-
InChIKeyWTRPYSLSPJGGOO-WSVATBPTSA-N
XLogP5.19
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.89
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 58530563) is 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is Cc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)cc12.
What is the InChIKey of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is WTRPYSLSPJGGOO-WSVATBPTSA-N. The full InChI is InChI=1S/C22H15ClF3N3O4S/c1-11-15-6-12(7-18-20(32)28(10-19(30)31)21(33)34-18)2-5-17(15)29(27-11)9-13-3-4-14(23)8-16(13)22(24,25)26/h2-8H,9-10H2,1H3,(H,30,31)/b18-7-.
What are the key properties of 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 509.89 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58530563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).