N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide

C18H11N3O5S2 — CID 6532103

IUPACN-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
SMILESO=Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C18H11N3O5S2/c22-10-12-7-5-11(6-8-12)9-15-17(24)20(18(27)28-15)19-16(23)13-3-1-2-4-14(13)21(25)26/h1-10H,(H,19,23)/b15-9-
InChIKeyKYACKYOKLMTYMV-DHDCSXOGSA-N
MW413.44 g/mol
LogP2.95
Rot. Bonds5

About N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide

N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide (PubChem CID 6532103) has the molecular formula C18H11N3O5S2 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
PubChem CID6532103
Molecular FormulaC18H11N3O5S2
Molecular Weight413.44 g/mol
Exact Mass413.01
IUPAC NameN-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
SMILESO=Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C18H11N3O5S2/c22-10-12-7-5-11(6-8-12)9-15-17(24)20(18(27)28-15)19-16(23)13-3-1-2-4-14(13)21(25)26/h1-10H,(H,19,23)/b15-9-
InChIKeyKYACKYOKLMTYMV-DHDCSXOGSA-N
XLogP2.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide
CID 4054249
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 6532099
2-chloro-N-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2788504
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1382732
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
CID 3918416
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-bromobenzamide
CID 1365745
2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1382675
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6207675
methyl 4-[(Z)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 19176768
N-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 2852049
3-hydroxy-N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432031
N-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126185372

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide?
The IUPAC name of N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide (CID 6532103) is N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide is O=Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide?
The InChIKey is KYACKYOKLMTYMV-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H11N3O5S2/c22-10-12-7-5-11(6-8-12)9-15-17(24)20(18(27)28-15)19-16(23)13-3-1-2-4-14(13)21(25)26/h1-10H,(H,19,23)/b15-9-.
What are the key properties of N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide?
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide has a molecular weight of 413.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 6532103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).