4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid

C16H14N4O4S2 — CID 127045238

IUPAC4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)cs2)cc1
InChIInChI=1S/C16H14N4O4S2/c17-26(23,24)13-7-5-12(6-8-13)19-16-20-14(9-25-16)18-11-3-1-10(2-4-11)15(21)22/h1-9,18H,(H,19,20)(H,21,22)(H2,17,23,24)
InChIKeyLCHORWCOKOCWHG-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.98
Rot. Bonds6

About 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid

4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid (PubChem CID 127045238) has the molecular formula C16H14N4O4S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid
PubChem CID127045238
Molecular FormulaC16H14N4O4S2
Molecular Weight390.45 g/mol
Exact Mass390.05
IUPAC Name4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)cs2)cc1
InChIInChI=1S/C16H14N4O4S2/c17-26(23,24)13-7-5-12(6-8-13)19-16-20-14(9-25-16)18-11-3-1-10(2-4-11)15(21)22/h1-9,18H,(H,19,20)(H,21,22)(H2,17,23,24)
InChIKeyLCHORWCOKOCWHG-UHFFFAOYSA-N
XLogP2.98
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid (CID 127045238) is 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid is NS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)cs2)cc1.
What is the InChIKey of 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid?
The InChIKey is LCHORWCOKOCWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S2/c17-26(23,24)13-7-5-12(6-8-13)19-16-20-14(9-25-16)18-11-3-1-10(2-4-11)15(21)22/h1-9,18H,(H,19,20)(H,21,22)(H2,17,23,24).
What are the key properties of 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid?
4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid has a molecular weight of 390.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]amino]benzoic acid is sourced from PubChem (CID 127045238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).