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

C22H18ClF3N4O2S — CID 58530717

IUPAC(5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC[C@H](N)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H18ClF3N4O2S/c1-12(27)10-29-20(31)19(33-21(29)32)7-13-2-5-18-15(6-13)9-28-30(18)11-14-3-4-16(23)8-17(14)22(24,25)26/h2-9,12H,10-11,27H2,1H3/b19-7-/t12-/m0/s1
InChIKeyWLCZSCXOKRATKN-IMMGQNJASA-N
MW494.93 g/mol
LogP5.14
Rot. Bonds5

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

(5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58530717) has the molecular formula C22H18ClF3N4O2S and a molecular weight of 494.93 g/mol. Its IUPAC name is (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58530717
Molecular FormulaC22H18ClF3N4O2S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC Name(5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC[C@H](N)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H18ClF3N4O2S/c1-12(27)10-29-20(31)19(33-21(29)32)7-13-2-5-18-15(6-13)9-28-30(18)11-14-3-4-16(23)8-17(14)22(24,25)26/h2-9,12H,10-11,27H2,1H3/b19-7-/t12-/m0/s1
InChIKeyWLCZSCXOKRATKN-IMMGQNJASA-N
XLogP5.14
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.14
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 (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58530717) is (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is C[C@H](N)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.
What is the InChIKey of (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WLCZSCXOKRATKN-IMMGQNJASA-N. The full InChI is InChI=1S/C22H18ClF3N4O2S/c1-12(27)10-29-20(31)19(33-21(29)32)7-13-2-5-18-15(6-13)9-28-30(18)11-14-3-4-16(23)8-17(14)22(24,25)26/h2-9,12H,10-11,27H2,1H3/b19-7-/t12-/m0/s1.
What are the key properties of (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 494.93 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2S)-2-aminopropyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).