[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate

C17H11IN2O3S — CID 171129862

IUPAC[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OC(=O)c3ccccc3I)cc2)S1
InChIInChI=1S/C17H11IN2O3S/c18-13-4-2-1-3-12(13)16(22)23-11-7-5-10(6-8-11)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)
InChIKeyMERXXSIJILUWCL-UHFFFAOYSA-N
MW450.26 g/mol
LogP3.65
Rot. Bonds3

About [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate

[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate (PubChem CID 171129862) has the molecular formula C17H11IN2O3S and a molecular weight of 450.26 g/mol. Its IUPAC name is [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
PubChem CID171129862
Molecular FormulaC17H11IN2O3S
Molecular Weight450.26 g/mol
Exact Mass449.95
IUPAC Name[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OC(=O)c3ccccc3I)cc2)S1
InChIInChI=1S/C17H11IN2O3S/c18-13-4-2-1-3-12(13)16(22)23-11-7-5-10(6-8-11)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)
InChIKeyMERXXSIJILUWCL-UHFFFAOYSA-N
XLogP3.65
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3686870
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 137244728
[3-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 171128489
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983
2-[(5E)-5-[[4-(2-iodobenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2262746
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 171128966
5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128462
[4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 135533204
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
[4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-iodobenzoate
CID 46495831
[4-(2,2-dicyanoethenyl)phenyl] 2-iodobenzoate
CID 19219363

Frequently Asked Questions

What is the IUPAC name of [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate (CID 171129862) is [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate is [H]/N=C1\NC(=O)C(=Cc2ccc(OC(=O)c3ccccc3I)cc2)S1.
What is the InChIKey of [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate?
The InChIKey is MERXXSIJILUWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11IN2O3S/c18-13-4-2-1-3-12(13)16(22)23-11-7-5-10(6-8-11)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21).
What are the key properties of [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate?
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate has a molecular weight of 450.26 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 171129862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).