3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide

C17H14N4O4S2 — CID 123476507

IUPAC3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
SMILESCc1ccccc1Cn1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C17H14N4O4S2/c1-11-4-2-3-5-12(11)9-21-14-7-6-13(8-15(14)25-17(21)22)27(23,24)20-16-18-10-19-26-16/h2-8,10H,9H2,1H3,(H,18,19,20)
InChIKeyCSWHKPNQPFBUCA-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.60
Rot. Bonds5

About 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide

3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 123476507) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID123476507
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
SMILESCc1ccccc1Cn1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C17H14N4O4S2/c1-11-4-2-3-5-12(11)9-21-14-7-6-13(8-15(14)25-17(21)22)27(23,24)20-16-18-10-19-26-16/h2-8,10H,9H2,1H3,(H,18,19,20)
InChIKeyCSWHKPNQPFBUCA-UHFFFAOYSA-N
XLogP2.60
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1S)-1-(2-iodophenyl)ethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
CID 71556349
3-ethyl-N-(2-ethyl-6-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648212
3-ethyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 71691359
N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075526
methyl 2-[6-[(5-methyl-2-pyridinyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051804
3-methyl-2-oxo-N-(5-phenyl-1,2,4-thiadiazol-3-yl)-1,3-benzoxazole-6-sulfonamide
CID 100724970
5-fluoro-3-[[(2S)-2-methylcyclopropyl]methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
CID 137382312
2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-methylbenzamide
CID 110615646
3-ethyl-N-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648195
3-ethyl-N-(3-methylsulfanylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92648252
3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062902
3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141178966

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide (CID 123476507) is 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide is Cc1ccccc1Cn1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is CSWHKPNQPFBUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c1-11-4-2-3-5-12(11)9-21-14-7-6-13(8-15(14)25-17(21)22)27(23,24)20-16-18-10-19-26-16/h2-8,10H,9H2,1H3,(H,18,19,20).
What are the key properties of 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 402.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 123476507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).