3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid

C15H12N2O5S2 — CID 167966038

IUPAC3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c1
InChIInChI=1S/C15H12N2O5S2/c18-14(19)10-3-1-2-9(6-10)8-16-24(21,22)11-4-5-12-13(7-11)23-15(20)17-12/h1-7,16H,8H2,(H,17,20)(H,18,19)
InChIKeyBXDSWFAFLXLFCD-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.77
Rot. Bonds5

About 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid

3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid (PubChem CID 167966038) has the molecular formula C15H12N2O5S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid
PubChem CID167966038
Molecular FormulaC15H12N2O5S2
Molecular Weight364.40 g/mol
Exact Mass364.02
IUPAC Name3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c1
InChIInChI=1S/C15H12N2O5S2/c18-14(19)10-3-1-2-9(6-10)8-16-24(21,22)11-4-5-12-13(7-11)23-15(20)17-12/h1-7,16H,8H2,(H,17,20)(H,18,19)
InChIKeyBXDSWFAFLXLFCD-UHFFFAOYSA-N
XLogP1.77
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
3-[(thieno[3,2-b]pyridin-6-ylsulfonylamino)methyl]benzoic acid
CID 166210715
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072894
3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid
CID 61454207
3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid
CID 104538249
2-[3-[[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]methyl]phenyl]acetic acid
CID 167864480
N-benzyl-3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26826505
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
CID 15998071
methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
CID 68822710

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid (CID 167966038) is 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid is O=C(O)c1cccc(CNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c1.
What is the InChIKey of 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid?
The InChIKey is BXDSWFAFLXLFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S2/c18-14(19)10-3-1-2-9(6-10)8-16-24(21,22)11-4-5-12-13(7-11)23-15(20)17-12/h1-7,16H,8H2,(H,17,20)(H,18,19).
What are the key properties of 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid?
3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 167966038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).