N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide

C18H17N7O3S — CID 177375594

IUPACN-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESO=C(CCCSc1nnnn1-c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N7O3S/c26-17(20-19-13-14-7-4-5-10-16(14)25(27)28)11-6-12-29-18-21-22-23-24(18)15-8-2-1-3-9-15/h1-5,7-10,13H,6,11-12H2,(H,20,26)/b19-13+
InChIKeyXZPMBNMDLFLLML-CPNJWEJPSA-N
MW411.45 g/mol
LogP2.59
Rot. Bonds9

About N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide

N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 177375594) has the molecular formula C18H17N7O3S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
PubChem CID177375594
Molecular FormulaC18H17N7O3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC NameN-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESO=C(CCCSc1nnnn1-c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N7O3S/c26-17(20-19-13-14-7-4-5-10-16(14)25(27)28)11-6-12-29-18-21-22-23-24(18)15-8-2-1-3-9-15/h1-5,7-10,13H,6,11-12H2,(H,20,26)/b19-13+
InChIKeyXZPMBNMDLFLLML-CPNJWEJPSA-N
XLogP2.59
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 19577645
N-[(2-chlorophenyl)methylidene]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 75202389
N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 136780571
(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide
CID 94833743
N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
N-[(2-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 790794
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide (CID 177375594) is N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide is O=C(CCCSc1nnnn1-c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is XZPMBNMDLFLLML-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H17N7O3S/c26-17(20-19-13-14-7-4-5-10-16(14)25(27)28)11-6-12-29-18-21-22-23-24(18)15-8-2-1-3-9-15/h1-5,7-10,13H,6,11-12H2,(H,20,26)/b19-13+.
What are the key properties of N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 411.45 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 177375594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).