N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide

C15H17N3O4S2 — CID 9410980

IUPACN-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)CSC1=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O4S2/c19-13(16-11-5-4-6-12(9-11)18(21)22)7-2-1-3-8-17-14(20)10-24-15(17)23/h4-6,9H,1-3,7-8,10H2,(H,16,19)
InChIKeyKLJKWVJRHUPTRJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.95
Rot. Bonds8

About N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide

N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide (PubChem CID 9410980) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
PubChem CID9410980
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC NameN-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)CSC1=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O4S2/c19-13(16-11-5-4-6-12(9-11)18(21)22)7-2-1-3-8-17-14(20)10-24-15(17)23/h4-6,9H,1-3,7-8,10H2,(H,16,19)
InChIKeyKLJKWVJRHUPTRJ-UHFFFAOYSA-N
XLogP2.95
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9313892
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559
N-(4-methylphenyl)-6-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16963497
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9145214
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-nitrophenyl)propanamide
CID 18192866
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
CID 9315278
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The IUPAC name of N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide (CID 9410980) is N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide.
What is the SMILES notation for N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The canonical SMILES for N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide is O=C(CCCCCN1C(=O)CSC1=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The InChIKey is KLJKWVJRHUPTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c19-13(16-11-5-4-6-12(9-11)18(21)22)7-2-1-3-8-17-14(20)10-24-15(17)23/h4-6,9H,1-3,7-8,10H2,(H,16,19).
What are the key properties of N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide has a molecular weight of 367.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide is sourced from PubChem (CID 9410980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).