N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C16H12N6O3S2 — CID 11133131

IUPACN-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccn2)s1)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O3S2/c23-14(19-18-9-11-4-3-5-12(8-11)22(24)25)10-26-16-21-20-15(27-16)13-6-1-2-7-17-13/h1-9H,10H2,(H,19,23)/b18-9-
InChIKeyLBASGJJWMKRFKU-NVMNQCDNSA-N
MW400.45 g/mol
LogP2.75
Rot. Bonds7

About N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 11133131) has the molecular formula C16H12N6O3S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID11133131
Molecular FormulaC16H12N6O3S2
Molecular Weight400.45 g/mol
Exact Mass400.04
IUPAC NameN-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccn2)s1)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O3S2/c23-14(19-18-9-11-4-3-5-12(8-11)22(24)25)10-26-16-21-20-15(27-16)13-6-1-2-7-17-13/h1-9H,10H2,(H,19,23)/b18-9-
InChIKeyLBASGJJWMKRFKU-NVMNQCDNSA-N
XLogP2.75
TPSA123.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(Z)-(2-methylphenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 10893952
N-[(Z)-(2,5-dimethylphenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 11783932
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
2-[3-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 6890465
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6881988
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887774
N-[(2-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 790794
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 5398288
2-(dibenzylamino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 73385252

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 11133131) is N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccn2)s1)N/N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is LBASGJJWMKRFKU-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H12N6O3S2/c23-14(19-18-9-11-4-3-5-12(8-11)22(24)25)10-26-16-21-20-15(27-16)13-6-1-2-7-17-13/h1-9H,10H2,(H,19,23)/b18-9-.
What are the key properties of N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 400.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 11133131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).