(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H23ClN4O2S — CID 44609481

IUPAC(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCNCCN[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C18H23ClN4O2S/c1-20-7-8-21-13-5-3-9-23(11-13)16-12(4-2-6-14(16)19)10-15-17(24)22-18(25)26-15/h2,4,6,10,13,20-21H,3,5,7-9,11H2,1H3,(H,22,24,25)/b15-10-/t13-/m1/s1
InChIKeyZEZRLGPUJDQXJR-NWFCWYBLSA-N
MW394.93 g/mol
LogP2.44
Rot. Bonds6

About (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44609481) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID44609481
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCNCCN[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C18H23ClN4O2S/c1-20-7-8-21-13-5-3-9-23(11-13)16-12(4-2-6-14(16)19)10-15-17(24)22-18(25)26-15/h2,4,6,10,13,20-21H,3,5,7-9,11H2,1H3,(H,22,24,25)/b15-10-/t13-/m1/s1
InChIKeyZEZRLGPUJDQXJR-NWFCWYBLSA-N
XLogP2.44
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 44609481) is (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CNCCN[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZEZRLGPUJDQXJR-NWFCWYBLSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-20-7-8-21-13-5-3-9-23(11-13)16-12(4-2-6-14(16)19)10-15-17(24)22-18(25)26-15/h2,4,6,10,13,20-21H,3,5,7-9,11H2,1H3,(H,22,24,25)/b15-10-/t13-/m1/s1.
What are the key properties of (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 394.93 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44609481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).