methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate

C24H17N3O5S2 — CID 19258840

IUPACmethyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(-c4ncc(-c5ccccc5)o4)cc3)sc2c1
InChIInChI=1S/C24H17N3O5S2/c1-31-23(28)17-9-12-19-21(13-17)33-24(26-19)27-34(29,30)18-10-7-16(8-11-18)22-25-14-20(32-22)15-5-3-2-4-6-15/h2-14H,1H3,(H,26,27)
InChIKeyLKGSGPLKJPRGRY-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.21
Rot. Bonds6

About methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 19258840) has the molecular formula C24H17N3O5S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID19258840
Molecular FormulaC24H17N3O5S2
Molecular Weight491.55 g/mol
Exact Mass491.06
IUPAC Namemethyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(-c4ncc(-c5ccccc5)o4)cc3)sc2c1
InChIInChI=1S/C24H17N3O5S2/c1-31-23(28)17-9-12-19-21(13-17)33-24(26-19)27-34(29,30)18-10-7-16(8-11-18)22-25-14-20(32-22)15-5-3-2-4-6-15/h2-14H,1H3,(H,26,27)
InChIKeyLKGSGPLKJPRGRY-UHFFFAOYSA-N
XLogP5.21
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258689
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
4-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]benzamide
CID 19258755
N-[4-(methylsulfamoyl)phenyl]-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258675
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
N-(4-hydroxy-2-methylphenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258754
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 5123894
methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128870
methyl 4-[5-(4-tert-butylphenyl)-1,3-oxazol-2-yl]benzoate
CID 164863176
N-(5-iodo-2-pyridinyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258782
4-(5-phenyl-1,3-oxazol-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 19258749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate (CID 19258840) is methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(-c4ncc(-c5ccccc5)o4)cc3)sc2c1.
What is the InChIKey of methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is LKGSGPLKJPRGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5S2/c1-31-23(28)17-9-12-19-21(13-17)33-24(26-19)27-34(29,30)18-10-7-16(8-11-18)22-25-14-20(32-22)15-5-3-2-4-6-15/h2-14H,1H3,(H,26,27).
What are the key properties of methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 19258840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).