N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide

C17H13N3O2S2 — CID 34886517

IUPACN-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)/C(=C\c3ccncc3)SC2=S)cc1
InChIInChI=1S/C17H13N3O2S2/c1-11(21)19-13-2-4-14(5-3-13)20-16(22)15(24-17(20)23)10-12-6-8-18-9-7-12/h2-10H,1H3,(H,19,21)/b15-10+
InChIKeyZMORVSDYURMJKE-XNTDXEJSSA-N
MW355.44 g/mol
LogP3.45
Rot. Bonds3

About N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide

N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide (PubChem CID 34886517) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
PubChem CID34886517
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC NameN-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)/C(=C\c3ccncc3)SC2=S)cc1
InChIInChI=1S/C17H13N3O2S2/c1-11(21)19-13-2-4-14(5-3-13)20-16(22)15(24-17(20)23)10-12-6-8-18-9-7-12/h2-10H,1H3,(H,19,21)/b15-10+
InChIKeyZMORVSDYURMJKE-XNTDXEJSSA-N
XLogP3.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886353
methyl 4-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1324921
N-[4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 7125952
N-[4-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839057
N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126199256
N-[4-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839010
N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 6446935
(5E)-3-(4-nitrophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124560897
N'-[4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetohydrazide
CID 54326000
N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 2143033
2-[4-[(E)-[3-(4-acetamidophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863118
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide (CID 34886517) is N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)/C(=C\c3ccncc3)SC2=S)cc1.
What is the InChIKey of N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The InChIKey is ZMORVSDYURMJKE-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-11(21)19-13-2-4-14(5-3-13)20-16(22)15(24-17(20)23)10-12-6-8-18-9-7-12/h2-10H,1H3,(H,19,21)/b15-10+.
What are the key properties of N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide has a molecular weight of 355.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 34886517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).