2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide

C11H11N3O2S2 — CID 82423237

IUPAC2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cnc(CS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C11H11N3O2S2/c12-11(13)9-6-14-10(17-9)7-18(15,16)8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13)
InChIKeyOJXMLUPZAUQNHK-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.40
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide

2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide (PubChem CID 82423237) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide
PubChem CID82423237
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cnc(CS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C11H11N3O2S2/c12-11(13)9-6-14-10(17-9)7-18(15,16)8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13)
InChIKeyOJXMLUPZAUQNHK-UHFFFAOYSA-N
XLogP1.40
TPSA96.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide?
The IUPAC name of 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide (CID 82423237) is 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide is [H]/N=C(\N)c1cnc(CS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide?
The InChIKey is OJXMLUPZAUQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c12-11(13)9-6-14-10(17-9)7-18(15,16)8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13).
What are the key properties of 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide?
2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide has a molecular weight of 281.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 82423237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).