(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C16H18IN3O4S — CID 126215437

IUPAC(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C(=O)N1C(C)C
InChIInChI=1S/C16H18IN3O4S/c1-8(2)18-16-19(9(3)4)15(22)13(25-16)6-10-5-11(20(23)24)7-12(17)14(10)21/h5-9,21H,1-4H3/b13-6+,18-16-
InChIKeyHWXOUQZTABDMNG-JTGLAQNZSA-N
MW475.31 g/mol
LogP3.99
Rot. Bonds4

About (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126215437) has the molecular formula C16H18IN3O4S and a molecular weight of 475.31 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
PubChem CID126215437
Molecular FormulaC16H18IN3O4S
Molecular Weight475.31 g/mol
Exact Mass475.01
IUPAC Name(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
SMILESCC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C(=O)N1C(C)C
InChIInChI=1S/C16H18IN3O4S/c1-8(2)18-16-19(9(3)4)15(22)13(25-16)6-10-5-11(20(23)24)7-12(17)14(10)21/h5-9,21H,1-4H3/b13-6+,18-16-
InChIKeyHWXOUQZTABDMNG-JTGLAQNZSA-N
XLogP3.99
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126070834
(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029870
(5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126221300
(5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217040
(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126214125
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217895
methyl 2-[2-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126216175
N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126101334
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217057
(5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126214462
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217318
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126221944

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126215437) is (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C(=O)N1C(C)C.
What is the InChIKey of (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
The InChIKey is HWXOUQZTABDMNG-JTGLAQNZSA-N. The full InChI is InChI=1S/C16H18IN3O4S/c1-8(2)18-16-19(9(3)4)15(22)13(25-16)6-10-5-11(20(23)24)7-12(17)14(10)21/h5-9,21H,1-4H3/b13-6+,18-16-.
What are the key properties of (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?
(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 475.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126215437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).