2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid

C17H13N3O4S2 — CID 5060502

IUPAC2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H13N3O4S2/c21-16(22)15-4-2-1-3-12(15)11-19-13-5-7-14(8-6-13)26(23,24)20-17-18-9-10-25-17/h1-11H,(H,18,20)(H,21,22)/b19-11+
InChIKeyDZLDONGXMDSODI-YBFXNURJSA-N
MW387.44 g/mol
LogP3.39
Rot. Bonds6

About 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid

2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid (PubChem CID 5060502) has the molecular formula C17H13N3O4S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid
PubChem CID5060502
Molecular FormulaC17H13N3O4S2
Molecular Weight387.44 g/mol
Exact Mass387.03
IUPAC Name2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H13N3O4S2/c21-16(22)15-4-2-1-3-12(15)11-19-13-5-7-14(8-6-13)26(23,24)20-17-18-9-10-25-17/h1-11H,(H,18,20)(H,21,22)/b19-11+
InChIKeyDZLDONGXMDSODI-YBFXNURJSA-N
XLogP3.39
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid?
The IUPAC name of 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid (CID 5060502) is 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid?
The canonical SMILES for 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid?
The InChIKey is DZLDONGXMDSODI-YBFXNURJSA-N. The full InChI is InChI=1S/C17H13N3O4S2/c21-16(22)15-4-2-1-3-12(15)11-19-13-5-7-14(8-6-13)26(23,24)20-17-18-9-10-25-17/h1-11H,(H,18,20)(H,21,22)/b19-11+.
What are the key properties of 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid?
2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]iminomethyl]benzoic acid is sourced from PubChem (CID 5060502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).