(5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H21ClF3N3O2S — CID 44610259

IUPAC(5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cc(C(F)(F)F)cc(Cl)c2N2CCC(N3CCCC3)CC2)S1
InChIInChI=1S/C20H21ClF3N3O2S/c21-15-11-13(20(22,23)24)9-12(10-16-18(28)25-19(29)30-16)17(15)27-7-3-14(4-8-27)26-5-1-2-6-26/h9-11,14H,1-8H2,(H,25,28,29)/b16-10-
InChIKeySNMVUVIOJOQAHG-YBEGLDIGSA-N
MW459.92 g/mol
LogP4.75
Rot. Bonds3

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

(5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44610259) has the molecular formula C20H21ClF3N3O2S and a molecular weight of 459.92 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID44610259
Molecular FormulaC20H21ClF3N3O2S
Molecular Weight459.92 g/mol
Exact Mass459.10
IUPAC Name(5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cc(C(F)(F)F)cc(Cl)c2N2CCC(N3CCCC3)CC2)S1
InChIInChI=1S/C20H21ClF3N3O2S/c21-15-11-13(20(22,23)24)9-12(10-16-18(28)25-19(29)30-16)17(15)27-7-3-14(4-8-27)26-5-1-2-6-26/h9-11,14H,1-8H2,(H,25,28,29)/b16-10-
InChIKeySNMVUVIOJOQAHG-YBEGLDIGSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 54.75
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 (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 44610259) is (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cc(C(F)(F)F)cc(Cl)c2N2CCC(N3CCCC3)CC2)S1.
What is the InChIKey of (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SNMVUVIOJOQAHG-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2S/c21-15-11-13(20(22,23)24)9-12(10-16-18(28)25-19(29)30-16)17(15)27-7-3-14(4-8-27)26-5-1-2-6-26/h9-11,14H,1-8H2,(H,25,28,29)/b16-10-.
What are the key properties of (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 459.92 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44610259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).