N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide

C14H12N2O4S2 — CID 2345464

IUPACN-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H12N2O4S2/c1-19-12-5-3-2-4-11(12)16-22(17,18)9-6-7-10-13(8-9)20-14(21)15-10/h2-8,16H,1H3,(H,15,21)
InChIKeyVERYCEKNUVHWMV-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.30
Rot. Bonds4

About N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide

N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 2345464) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID2345464
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC NameN-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H12N2O4S2/c1-19-12-5-3-2-4-11(12)16-22(17,18)9-6-7-10-13(8-9)20-14(21)15-10/h2-8,16H,1H3,(H,15,21)
InChIKeyVERYCEKNUVHWMV-UHFFFAOYSA-N
XLogP3.30
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide (CID 2345464) is N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is VERYCEKNUVHWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-19-12-5-3-2-4-11(12)16-22(17,18)9-6-7-10-13(8-9)20-14(21)15-10/h2-8,16H,1H3,(H,15,21).
What are the key properties of N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide?
N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 336.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 2345464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).