2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide

C14H15N3O2S3 — CID 2743918

IUPAC2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide
SMILESNNC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1
InChIInChI=1S/C14H15N3O2S3/c15-17-13(18)11-8-22-12(16-11)7-19-10-3-1-9(2-4-10)14-20-5-6-21-14/h1-4,8,14H,5-7,15H2,(H,17,18)
InChIKeyFQHCXNSACRNMIK-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.80
Rot. Bonds5

About 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide

2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide (PubChem CID 2743918) has the molecular formula C14H15N3O2S3 and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide
PubChem CID2743918
Molecular FormulaC14H15N3O2S3
Molecular Weight353.49 g/mol
Exact Mass353.03
IUPAC Name2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide
SMILESNNC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1
InChIInChI=1S/C14H15N3O2S3/c15-17-13(18)11-8-22-12(16-11)7-19-10-3-1-9(2-4-10)14-20-5-6-21-14/h1-4,8,14H,5-7,15H2,(H,17,18)
InChIKeyFQHCXNSACRNMIK-UHFFFAOYSA-N
XLogP2.80
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide (CID 2743918) is 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide is NNC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1.
What is the InChIKey of 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is FQHCXNSACRNMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S3/c15-17-13(18)11-8-22-12(16-11)7-19-10-3-1-9(2-4-10)14-20-5-6-21-14/h1-4,8,14H,5-7,15H2,(H,17,18).
What are the key properties of 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide?
2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 353.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 2743918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).