N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide

C19H15IN2O2S2 — CID 2312247

IUPACN-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide
SMILESCCN1C(=O)/C(=C\c2ccc(NC(=O)c3ccc(I)cc3)cc2)SC1=S
InChIInChI=1S/C19H15IN2O2S2/c1-2-22-18(24)16(26-19(22)25)11-12-3-9-15(10-4-12)21-17(23)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3,(H,21,23)/b16-11+
InChIKeyGBRXXJGWYYCWKD-LFIBNONCSA-N
MW494.38 g/mol
LogP4.76
Rot. Bonds4

About N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide

N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide (PubChem CID 2312247) has the molecular formula C19H15IN2O2S2 and a molecular weight of 494.38 g/mol. Its IUPAC name is N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide
PubChem CID2312247
Molecular FormulaC19H15IN2O2S2
Molecular Weight494.38 g/mol
Exact Mass493.96
IUPAC NameN-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide
SMILESCCN1C(=O)/C(=C\c2ccc(NC(=O)c3ccc(I)cc3)cc2)SC1=S
InChIInChI=1S/C19H15IN2O2S2/c1-2-22-18(24)16(26-19(22)25)11-12-3-9-15(10-4-12)21-17(23)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3,(H,21,23)/b16-11+
InChIKeyGBRXXJGWYYCWKD-LFIBNONCSA-N
XLogP4.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 2133550
N-(4-acetylphenyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2904369
6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide
CID 6204007
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
ethyl 4-[3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 16629777
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
N-[2-(diethylamino)ethyl]-4-[3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzamide
CID 6200957
N-(4-acetylphenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1335242
ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16629226
4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126340983
4-[[2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629247

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide?
The IUPAC name of N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide (CID 2312247) is N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide.
What is the SMILES notation for N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide?
The canonical SMILES for N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide is CCN1C(=O)/C(=C\c2ccc(NC(=O)c3ccc(I)cc3)cc2)SC1=S.
What is the InChIKey of N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide?
The InChIKey is GBRXXJGWYYCWKD-LFIBNONCSA-N. The full InChI is InChI=1S/C19H15IN2O2S2/c1-2-22-18(24)16(26-19(22)25)11-12-3-9-15(10-4-12)21-17(23)13-5-7-14(20)8-6-13/h3-11H,2H2,1H3,(H,21,23)/b16-11+.
What are the key properties of N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide?
N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide has a molecular weight of 494.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide is sourced from PubChem (CID 2312247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).