2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid

C24H20N2O5S2 — CID 174580037

IUPAC2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid
SMILESCc1oc(-c2ccccc2)nc1C(S)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H20N2O5S2/c1-15-21(25-23(31-15)17-7-3-2-4-8-17)22(32)16-11-13-18(14-12-16)33(29,30)26-20-10-6-5-9-19(20)24(27)28/h2-14,22,26,32H,1H3,(H,27,28)
InChIKeyAVMNAJKEMTZVTM-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.17
Rot. Bonds7

About 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid

2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 174580037) has the molecular formula C24H20N2O5S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid
PubChem CID174580037
Molecular FormulaC24H20N2O5S2
Molecular Weight480.57 g/mol
Exact Mass480.08
IUPAC Name2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid
SMILESCc1oc(-c2ccccc2)nc1C(S)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H20N2O5S2/c1-15-21(25-23(31-15)17-7-3-2-4-8-17)22(32)16-11-13-18(14-12-16)33(29,30)26-20-10-6-5-9-19(20)24(27)28/h2-14,22,26,32H,1H3,(H,27,28)
InChIKeyAVMNAJKEMTZVTM-UHFFFAOYSA-N
XLogP5.17
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 16617005
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55645161
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
(2R)-1-[4-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 174463470
2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-oxazol-2-yl)benzamide
CID 70789374
4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-phenylbenzenesulfonamide
CID 141185656
2-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 7574221
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfamoyl]benzoic acid
CID 22087435
2-[[5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378599
ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol
CID 87970462

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid (CID 174580037) is 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid is Cc1oc(-c2ccccc2)nc1C(S)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is AVMNAJKEMTZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S2/c1-15-21(25-23(31-15)17-7-3-2-4-8-17)22(32)16-11-13-18(14-12-16)33(29,30)26-20-10-6-5-9-19(20)24(27)28/h2-14,22,26,32H,1H3,(H,27,28).
What are the key properties of 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid?
2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 480.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)-sulfanylmethyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 174580037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).