2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid

C18H18N2O7S2 — CID 166597949

IUPAC2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)NCc1cccc2ncsc12.O=CO
InChIInChI=1S/C17H16N2O5S2.CH2O2/c1-24-14-6-5-11(8-16(20)21)7-15(14)26(22,23)19-9-12-3-2-4-13-17(12)25-10-18-13;2-1-3/h2-7,10,19H,8-9H2,1H3,(H,20,21);1H,(H,2,3)
InChIKeyIRMKFFNLNRPTRV-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.11
Rot. Bonds7

About 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid

2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid (PubChem CID 166597949) has the molecular formula C18H18N2O7S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid
PubChem CID166597949
Molecular FormulaC18H18N2O7S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC Name2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)NCc1cccc2ncsc12.O=CO
InChIInChI=1S/C17H16N2O5S2.CH2O2/c1-24-14-6-5-11(8-16(20)21)7-15(14)26(22,23)19-9-12-3-2-4-13-17(12)25-10-18-13;2-1-3/h2-7,10,19H,8-9H2,1H3,(H,20,21);1H,(H,2,3)
InChIKeyIRMKFFNLNRPTRV-UHFFFAOYSA-N
XLogP2.11
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-3-(pyridazin-3-ylmethylsulfamoyl)phenyl]acetic acid
CID 154840794
2-[3-[(2-ethyl-6-methylphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47072178
5-ethyl-2-methoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 110757861
2-[3-[(2-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060136
2-[3-[(4-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 56816264
N-(1,3-benzothiazol-7-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 164692792
N-benzyl-5-ethyl-2-methoxybenzenesulfonamide
CID 847868
5-(aminomethyl)-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 28717822
2-[4-methoxy-3-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]sulfamoyl]phenyl]acetic acid
CID 136531124
2-[3-[(3,4-difluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47060127
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
5-ethyl-2-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9267842

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid (CID 166597949) is 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid is COc1ccc(CC(=O)O)cc1S(=O)(=O)NCc1cccc2ncsc12.O=CO.
What is the InChIKey of 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid?
The InChIKey is IRMKFFNLNRPTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2.CH2O2/c1-24-14-6-5-11(8-16(20)21)7-15(14)26(22,23)19-9-12-3-2-4-13-17(12)25-10-18-13;2-1-3/h2-7,10,19H,8-9H2,1H3,(H,20,21);1H,(H,2,3).
What are the key properties of 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid?
2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid has a molecular weight of 438.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-7-ylmethylsulfamoyl)-4-methoxyphenyl]acetic acid;formic acid is sourced from PubChem (CID 166597949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).