3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide

C17H13IN4O4S2 — CID 71556349

IUPAC3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
SMILESC[C@@H](c1ccccc1I)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C17H13IN4O4S2/c1-10(12-4-2-3-5-13(12)18)22-14-7-6-11(8-15(14)26-17(22)23)28(24,25)21-16-19-9-20-27-16/h2-10H,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeySCYZBCAHDHMJSM-JTQLQIEISA-N
MW528.35 g/mol
LogP3.46
Rot. Bonds5

About 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide

3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 71556349) has the molecular formula C17H13IN4O4S2 and a molecular weight of 528.35 g/mol. Its IUPAC name is 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID71556349
Molecular FormulaC17H13IN4O4S2
Molecular Weight528.35 g/mol
Exact Mass527.94
IUPAC Name3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
SMILESC[C@@H](c1ccccc1I)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C17H13IN4O4S2/c1-10(12-4-2-3-5-13(12)18)22-14-7-6-11(8-15(14)26-17(22)23)28(24,25)21-16-19-9-20-27-16/h2-10H,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeySCYZBCAHDHMJSM-JTQLQIEISA-N
XLogP3.46
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide (CID 71556349) is 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide is C[C@@H](c1ccccc1I)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21.
What is the InChIKey of 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is SCYZBCAHDHMJSM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13IN4O4S2/c1-10(12-4-2-3-5-13(12)18)22-14-7-6-11(8-15(14)26-17(22)23)28(24,25)21-16-19-9-20-27-16/h2-10H,1H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 528.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 71556349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).