N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C12H13ClN6OS — CID 71462933

IUPACN-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESC/C(=N\NC(=O)CSc1nnnn1C)c1ccccc1Cl
InChIInChI=1S/C12H13ClN6OS/c1-8(9-5-3-4-6-10(9)13)14-15-11(20)7-21-12-16-17-18-19(12)2/h3-6H,7H2,1-2H3,(H,15,20)/b14-8+
InChIKeyBIHRQZDXOYXBSA-RIYZIHGNSA-N
MW324.80 g/mol
LogP1.50
Rot. Bonds5

About N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 71462933) has the molecular formula C12H13ClN6OS and a molecular weight of 324.80 g/mol. Its IUPAC name is N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID71462933
Molecular FormulaC12H13ClN6OS
Molecular Weight324.80 g/mol
Exact Mass324.06
IUPAC NameN-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESC/C(=N\NC(=O)CSc1nnnn1C)c1ccccc1Cl
InChIInChI=1S/C12H13ClN6OS/c1-8(9-5-3-4-6-10(9)13)14-15-11(20)7-21-12-16-17-18-19(12)2/h3-6H,7H2,1-2H3,(H,15,20)/b14-8+
InChIKeyBIHRQZDXOYXBSA-RIYZIHGNSA-N
XLogP1.50
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 71462933) is N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is C/C(=N\NC(=O)CSc1nnnn1C)c1ccccc1Cl.
What is the InChIKey of N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is BIHRQZDXOYXBSA-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H13ClN6OS/c1-8(9-5-3-4-6-10(9)13)14-15-11(20)7-21-12-16-17-18-19(12)2/h3-6H,7H2,1-2H3,(H,15,20)/b14-8+.
What are the key properties of N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 324.80 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 71462933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).