(2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C23H24FN3OS — CID 18843148

IUPAC(2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N/c2cccc(C)n2)N(C2CCCCC2)C1=O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3OS/c1-15-7-6-10-20(25-15)26-23-27(19-8-4-3-5-9-19)22(28)21(29-23)16(2)17-11-13-18(24)14-12-17/h6-7,10-14,19H,3-5,8-9H2,1-2H3/b21-16-,26-23+
InChIKeyNSGVMRWZWPAXIV-CPLYZHDXSA-N
MW409.53 g/mol
LogP5.86
Rot. Bonds3

About (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18843148) has the molecular formula C23H24FN3OS and a molecular weight of 409.53 g/mol. Its IUPAC name is (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
PubChem CID18843148
Molecular FormulaC23H24FN3OS
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Name(2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N/c2cccc(C)n2)N(C2CCCCC2)C1=O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3OS/c1-15-7-6-10-20(25-15)26-23-27(19-8-4-3-5-9-19)22(28)21(29-23)16(2)17-11-13-18(24)14-12-17/h6-7,10-14,19H,3-5,8-9H2,1-2H3/b21-16-,26-23+
InChIKeyNSGVMRWZWPAXIV-CPLYZHDXSA-N
XLogP5.86
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18843148) is (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is C/C(=C1/S/C(=N/c2cccc(C)n2)N(C2CCCCC2)C1=O)c1ccc(F)cc1.
What is the InChIKey of (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The InChIKey is NSGVMRWZWPAXIV-CPLYZHDXSA-N. The full InChI is InChI=1S/C23H24FN3OS/c1-15-7-6-10-20(25-15)26-23-27(19-8-4-3-5-9-19)22(28)21(29-23)16(2)17-11-13-18(24)14-12-17/h6-7,10-14,19H,3-5,8-9H2,1-2H3/b21-16-,26-23+.
What are the key properties of (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 409.53 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-cyclohexyl-5-[1-(4-fluorophenyl)ethylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).