[2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid

C22H16FN3O4S2 — CID 174605135

IUPAC[2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
SMILESO=C(NC(=O)c1ccccc1-c1ccc(F)cc1)Nc1nc2ccc(CS(=O)O)cc2s1
InChIInChI=1S/C22H16FN3O4S2/c23-15-8-6-14(7-9-15)16-3-1-2-4-17(16)20(27)25-21(28)26-22-24-18-10-5-13(12-32(29)30)11-19(18)31-22/h1-11H,12H2,(H,29,30)(H2,24,25,26,27,28)
InChIKeyHQQXWWXDEBYNKP-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.79
Rot. Bonds5

About [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid

[2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid (PubChem CID 174605135) has the molecular formula C22H16FN3O4S2 and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
PubChem CID174605135
Molecular FormulaC22H16FN3O4S2
Molecular Weight469.52 g/mol
Exact Mass469.06
IUPAC Name[2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
SMILESO=C(NC(=O)c1ccccc1-c1ccc(F)cc1)Nc1nc2ccc(CS(=O)O)cc2s1
InChIInChI=1S/C22H16FN3O4S2/c23-15-8-6-14(7-9-15)16-3-1-2-4-17(16)20(27)25-21(28)26-22-24-18-10-5-13(12-32(29)30)11-19(18)31-22/h1-11H,12H2,(H,29,30)(H2,24,25,26,27,28)
InChIKeyHQQXWWXDEBYNKP-UHFFFAOYSA-N
XLogP4.79
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
CID 174619940
[2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
CID 174605122
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 1421918
2-(4-fluorophenyl)-4-methoxy-N-[(5-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 142785286
2-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 18854016
2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
2-chloro-N-[[6-[2-(2-fluoroethylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262934
2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25261384
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7578610
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The IUPAC name of [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid (CID 174605135) is [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The canonical SMILES for [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid is O=C(NC(=O)c1ccccc1-c1ccc(F)cc1)Nc1nc2ccc(CS(=O)O)cc2s1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The InChIKey is HQQXWWXDEBYNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S2/c23-15-8-6-14(7-9-15)16-3-1-2-4-17(16)20(27)25-21(28)26-22-24-18-10-5-13(12-32(29)30)11-19(18)31-22/h1-11H,12H2,(H,29,30)(H2,24,25,26,27,28).
What are the key properties of [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
[2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid has a molecular weight of 469.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid is sourced from PubChem (CID 174605135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).