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

C18H13N3O4S2 — CID 2143033

IUPACN-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)/C(=C\c3ccccc3[N+](=O)[O-])SC2=S)cc1
InChIInChI=1S/C18H13N3O4S2/c1-11(22)19-13-6-8-14(9-7-13)20-17(23)16(27-18(20)26)10-12-4-2-3-5-15(12)21(24)25/h2-10H,1H3,(H,19,22)/b16-10+
InChIKeyOLWSAEFWAJGVKK-MHWRWJLKSA-N
MW399.45 g/mol
LogP3.96
Rot. Bonds4

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

N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide (PubChem CID 2143033) has the molecular formula C18H13N3O4S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
PubChem CID2143033
Molecular FormulaC18H13N3O4S2
Molecular Weight399.45 g/mol
Exact Mass399.03
IUPAC NameN-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)/C(=C\c3ccccc3[N+](=O)[O-])SC2=S)cc1
InChIInChI=1S/C18H13N3O4S2/c1-11(22)19-13-6-8-14(9-7-13)20-17(23)16(27-18(20)26)10-12-4-2-3-5-15(12)21(24)25/h2-10H,1H3,(H,19,22)/b16-10+
InChIKeyOLWSAEFWAJGVKK-MHWRWJLKSA-N
XLogP3.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515169
N-[4-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839010
3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2882943
3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364174
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225
N-[2-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 2937852
N-[4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 7125952
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713682
N-[4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886353
N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886517
(5E)-3-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340938

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide (CID 2143033) is N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)/C(=C\c3ccccc3[N+](=O)[O-])SC2=S)cc1.
What is the InChIKey of N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
The InChIKey is OLWSAEFWAJGVKK-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H13N3O4S2/c1-11(22)19-13-6-8-14(9-7-13)20-17(23)16(27-18(20)26)10-12-4-2-3-5-15(12)21(24)25/h2-10H,1H3,(H,19,22)/b16-10+.
What are the key properties of N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?
N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide has a molecular weight of 399.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 2143033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).