(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione

C24H17ClF3N5O4S2 — CID 58530852

IUPAC(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)n1ccnc1CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H17ClF3N5O4S2/c1-39(36,37)33-7-6-29-21(33)13-31-22(34)20(38-23(31)35)9-14-2-5-19-16(8-14)11-30-32(19)12-15-3-4-17(25)10-18(15)24(26,27)28/h2-11H,12-13H2,1H3/b20-9-
InChIKeyJCZMWPKRJSITQV-UKWGHVSLSA-N
MW596.01 g/mol
LogP5.00
Rot. Bonds6

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58530852) has the molecular formula C24H17ClF3N5O4S2 and a molecular weight of 596.01 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID58530852
Molecular FormulaC24H17ClF3N5O4S2
Molecular Weight596.01 g/mol
Exact Mass595.04
IUPAC Name(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)n1ccnc1CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H17ClF3N5O4S2/c1-39(36,37)33-7-6-29-21(33)13-31-22(34)20(38-23(31)35)9-14-2-5-19-16(8-14)11-30-32(19)12-15-3-4-17(25)10-18(15)24(26,27)28/h2-11H,12-13H2,1H3/b20-9-
InChIKeyJCZMWPKRJSITQV-UKWGHVSLSA-N
XLogP5.00
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.01
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 58530852) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione is CS(=O)(=O)n1ccnc1CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.
What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JCZMWPKRJSITQV-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H17ClF3N5O4S2/c1-39(36,37)33-7-6-29-21(33)13-31-22(34)20(38-23(31)35)9-14-2-5-19-16(8-14)11-30-32(19)12-15-3-4-17(25)10-18(15)24(26,27)28/h2-11H,12-13H2,1H3/b20-9-.
What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 596.01 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylsulfonylimidazol-2-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).