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

C16H15ClF3N3O2S — CID 58423131

IUPAC(5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cc(C(F)(F)F)cc(Cl)c2N2CCCNCC2)S1
InChIInChI=1S/C16H15ClF3N3O2S/c17-11-8-10(16(18,19)20)6-9(7-12-14(24)22-15(25)26-12)13(11)23-4-1-2-21-3-5-23/h6-8,21H,1-5H2,(H,22,24,25)/b12-7-
InChIKeyZHPWHZMWMYLZQV-GHXNOFRVSA-N
MW405.83 g/mol
LogP3.48
Rot. Bonds2

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

(5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58423131) has the molecular formula C16H15ClF3N3O2S and a molecular weight of 405.83 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58423131
Molecular FormulaC16H15ClF3N3O2S
Molecular Weight405.83 g/mol
Exact Mass405.05
IUPAC Name(5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cc(C(F)(F)F)cc(Cl)c2N2CCCNCC2)S1
InChIInChI=1S/C16H15ClF3N3O2S/c17-11-8-10(16(18,19)20)6-9(7-12-14(24)22-15(25)26-12)13(11)23-4-1-2-21-3-5-23/h6-8,21H,1-5H2,(H,22,24,25)/b12-7-
InChIKeyZHPWHZMWMYLZQV-GHXNOFRVSA-N
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.48
H-Bond Donors ≤ 52
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-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58423131) is (5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-chloro-2-(1,4-diazepan-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)c2N2CCCNCC2)S1.
What is the InChIKey of (5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZHPWHZMWMYLZQV-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2S/c17-11-8-10(16(18,19)20)6-9(7-12-14(24)22-15(25)26-12)13(11)23-4-1-2-21-3-5-23/h6-8,21H,1-5H2,(H,22,24,25)/b12-7-.
What are the key properties of (5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 405.83 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58423131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).