4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid

C16H13N3O4S2 — CID 108784354

IUPAC4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2csc(-c3ccncc3)n2)cc1
InChIInChI=1S/C16H13N3O4S2/c20-16(21)12-1-3-14(4-2-12)25(22,23)18-9-13-10-24-15(19-13)11-5-7-17-8-6-11/h1-8,10,18H,9H2,(H,20,21)
InChIKeyUBUJDTHYJAATFN-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.38
Rot. Bonds6

About 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid

4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid (PubChem CID 108784354) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
PubChem CID108784354
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2csc(-c3ccncc3)n2)cc1
InChIInChI=1S/C16H13N3O4S2/c20-16(21)12-1-3-14(4-2-12)25(22,23)18-9-13-10-24-15(19-13)11-5-7-17-8-6-11/h1-8,10,18H,9H2,(H,20,21)
InChIKeyUBUJDTHYJAATFN-UHFFFAOYSA-N
XLogP2.38
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethylsulfamoyl]benzoic acid
CID 110625038
4-chloro-3-nitro-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 108784357
4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127
2,2-dimethyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 108749201
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenyl]acetic acid
CID 61280702
4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid
CID 110719686
2,5-dimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 108784363
2-(2-pyridin-4-yl-1,3-thiazol-4-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 39084342
4-(1,3-oxazol-4-ylmethylsulfamoyl)benzoic acid
CID 110719035
ethyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 47044569
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394862
N-tert-butyl-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110330032

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid (CID 108784354) is 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCc2csc(-c3ccncc3)n2)cc1.
What is the InChIKey of 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid?
The InChIKey is UBUJDTHYJAATFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c20-16(21)12-1-3-14(4-2-12)25(22,23)18-9-13-10-24-15(19-13)11-5-7-17-8-6-11/h1-8,10,18H,9H2,(H,20,21).
What are the key properties of 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid?
4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid has a molecular weight of 375.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 108784354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).