(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C17H14BrN3OS — CID 18842703

IUPAC(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2/S/C(=C\c3cccc(Br)c3)C(=O)N2C)n1
InChIInChI=1S/C17H14BrN3OS/c1-11-5-3-8-15(19-11)20-17-21(2)16(22)14(23-17)10-12-6-4-7-13(18)9-12/h3-10H,1-2H3/b14-10-,20-17+
InChIKeyVABXBUAYOWCECW-CJXQYUSSSA-N
MW388.29 g/mol
LogP4.39
Rot. Bonds2

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

(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18842703) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
PubChem CID18842703
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC Name(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2/S/C(=C\c3cccc(Br)c3)C(=O)N2C)n1
InChIInChI=1S/C17H14BrN3OS/c1-11-5-3-8-15(19-11)20-17-21(2)16(22)14(23-17)10-12-6-4-7-13(18)9-12/h3-10H,1-2H3/b14-10-,20-17+
InChIKeyVABXBUAYOWCECW-CJXQYUSSSA-N
XLogP4.39
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.39
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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Related Compounds

(2E,5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842708
(2E,5Z)-5-[(2-fluorophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842695
(2E,5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842657
(2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18843111
(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18843028
(2E,5Z)-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842834
3-methyl-2-phenylimino-5-[(3-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 123424373
(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842925
(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845155
(5E)-5-[(4-bromophenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486839
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842861
(2E,5Z)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845720

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18842703) is (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is Cc1cccc(/N=C2/S/C(=C\c3cccc(Br)c3)C(=O)N2C)n1.
What is the InChIKey of (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The InChIKey is VABXBUAYOWCECW-CJXQYUSSSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c1-11-5-3-8-15(19-11)20-17-21(2)16(22)14(23-17)10-12-6-4-7-13(18)9-12/h3-10H,1-2H3/b14-10-,20-17+.
What are the key properties of (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 388.29 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).