(5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one

C21H21F3N4O2S2 — CID 162656253

IUPAC(5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCN1CCC(C/N=C2\NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
InChIInChI=1S/C21H21F3N4O2S2/c1-28-8-6-13(7-9-28)11-25-20-27-18(29)17(32-20)10-15-12-31-19(26-15)14-2-4-16(5-3-14)30-21(22,23)24/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,27,29)/b17-10-
InChIKeyXPNXJUTYEUAHQN-YVLHZVERSA-N
MW482.55 g/mol
LogP4.61
Rot. Bonds5

About (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 162656253) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID162656253
Molecular FormulaC21H21F3N4O2S2
Molecular Weight482.55 g/mol
Exact Mass482.11
IUPAC Name(5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCN1CCC(C/N=C2\NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
InChIInChI=1S/C21H21F3N4O2S2/c1-28-8-6-13(7-9-28)11-25-20-27-18(29)17(32-20)10-15-12-31-19(26-15)14-2-4-16(5-3-14)30-21(22,23)24/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,27,29)/b17-10-
InChIKeyXPNXJUTYEUAHQN-YVLHZVERSA-N
XLogP4.61
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 162656253) is (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one is CN1CCC(C/N=C2\NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1.
What is the InChIKey of (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XPNXJUTYEUAHQN-YVLHZVERSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c1-28-8-6-13(7-9-28)11-25-20-27-18(29)17(32-20)10-15-12-31-19(26-15)14-2-4-16(5-3-14)30-21(22,23)24/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,27,29)/b17-10-.
What are the key properties of (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 482.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(1-methylpiperidin-4-yl)methylimino]-5-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 162656253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).