N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide

C13H9ClN2O3S2 — CID 3816254

IUPACN-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C13H9ClN2O3S2/c14-8-2-1-3-9(6-8)16-21(17,18)10-4-5-12-11(7-10)15-13(20)19-12/h1-7,16H,(H,15,20)
InChIKeyNMPQXUOXRPCYIJ-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.94
Rot. Bonds3

About N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide

N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 3816254) has the molecular formula C13H9ClN2O3S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID3816254
Molecular FormulaC13H9ClN2O3S2
Molecular Weight340.81 g/mol
Exact Mass339.97
IUPAC NameN-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C13H9ClN2O3S2/c14-8-2-1-3-9(6-8)16-21(17,18)10-4-5-12-11(7-10)15-13(20)19-12/h1-7,16H,(H,15,20)
InChIKeyNMPQXUOXRPCYIJ-UHFFFAOYSA-N
XLogP3.94
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide (CID 3816254) is N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide is O=S(=O)(Nc1cccc(Cl)c1)c1ccc2oc(=S)[nH]c2c1.
What is the InChIKey of N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is NMPQXUOXRPCYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S2/c14-8-2-1-3-9(6-8)16-21(17,18)10-4-5-12-11(7-10)15-13(20)19-12/h1-7,16H,(H,15,20).
What are the key properties of N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 340.81 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 3816254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).