N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide

C20H15FN6OS — CID 71588657

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1cccc2ccccc12)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C20H15FN6OS/c21-16-10-8-14(9-11-16)12-22-23-19(28)13-29-20-24-25-26-27(20)18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,23,28)/b22-12+
InChIKeyBFTLCCGJLQTDAF-WSDLNYQXSA-N
MW406.45 g/mol
LogP3.20
Rot. Bonds6

About N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide

N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 71588657) has the molecular formula C20H15FN6OS and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
PubChem CID71588657
Molecular FormulaC20H15FN6OS
Molecular Weight406.45 g/mol
Exact Mass406.10
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1cccc2ccccc12)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C20H15FN6OS/c21-16-10-8-14(9-11-16)12-22-23-19(28)13-29-20-24-25-26-27(20)18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,23,28)/b22-12+
InChIKeyBFTLCCGJLQTDAF-WSDLNYQXSA-N
XLogP3.20
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 71588654
N-[(2-hydroxyphenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 137228450
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-phenylacetamide
CID 2265468
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 136663443
N-(2-chlorophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 5275073
N-benzhydryl-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 1244330
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-(2-sulfamoylphenyl)acetamide
CID 5275084
N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16554838
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 4507982
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 1414560
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6873867

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide (CID 71588657) is N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1cccc2ccccc12)N/N=C/c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is BFTLCCGJLQTDAF-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H15FN6OS/c21-16-10-8-14(9-11-16)12-22-23-19(28)13-29-20-24-25-26-27(20)18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,23,28)/b22-12+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide?
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 406.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 71588657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).