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

C23H18ClF3N4O2S — CID 123539055

IUPAC5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC1
InChIInChI=1S/C23H18ClF3N4O2S/c24-16-3-2-14(18(9-16)23(25,26)27)12-30-19-4-1-13(7-15(19)10-29-30)8-20-21(32)31(22(33)34-20)17-5-6-28-11-17/h1-4,7-10,17,28H,5-6,11-12H2/t17-/m0/s1
InChIKeySOFQOXYWTIKCCS-KRWDZBQOSA-N
MW506.94 g/mol
LogP5.16
Rot. Bonds4

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 123539055) has the molecular formula C23H18ClF3N4O2S and a molecular weight of 506.94 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID123539055
Molecular FormulaC23H18ClF3N4O2S
Molecular Weight506.94 g/mol
Exact Mass506.08
IUPAC Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC1
InChIInChI=1S/C23H18ClF3N4O2S/c24-16-3-2-14(18(9-16)23(25,26)27)12-30-19-4-1-13(7-15(19)10-29-30)8-20-21(32)31(22(33)34-20)17-5-6-28-11-17/h1-4,7-10,17,28H,5-6,11-12H2/t17-/m0/s1
InChIKeySOFQOXYWTIKCCS-KRWDZBQOSA-N
XLogP5.16
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 55.16
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 123539055) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC1.
What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SOFQOXYWTIKCCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2S/c24-16-3-2-14(18(9-16)23(25,26)27)12-30-19-4-1-13(7-15(19)10-29-30)8-20-21(32)31(22(33)34-20)17-5-6-28-11-17/h1-4,7-10,17,28H,5-6,11-12H2/t17-/m0/s1.
What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione?
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 506.94 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S)-pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123539055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).