4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid

C13H8IN3O4S2 — CID 91330754

IUPAC4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12
InChIInChI=1S/C13H8IN3O4S2/c14-7-1-2-8(13(18)19)10(5-7)17-23(20,21)12-9-6-16-22-11(9)3-4-15-12/h1-6,17H,(H,18,19)
InChIKeyRJUAEXFVOHHDNB-UHFFFAOYSA-N
MW461.26 g/mol
LogP2.79
Rot. Bonds4

About 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid

4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid (PubChem CID 91330754) has the molecular formula C13H8IN3O4S2 and a molecular weight of 461.26 g/mol. Its IUPAC name is 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid
PubChem CID91330754
Molecular FormulaC13H8IN3O4S2
Molecular Weight461.26 g/mol
Exact Mass460.90
IUPAC Name4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12
InChIInChI=1S/C13H8IN3O4S2/c14-7-1-2-8(13(18)19)10(5-7)17-23(20,21)12-9-6-16-22-11(9)3-4-15-12/h1-6,17H,(H,18,19)
InChIKeyRJUAEXFVOHHDNB-UHFFFAOYSA-N
XLogP2.79
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)naphthalene-2-carboxylic acid
CID 91001172
N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 91544023
3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid
CID 75283296
3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 75283320
N-[4,5-dibromo-2-(piperidine-1-carbonyl)phenyl]-[1,2]thiazolo[4,5-c]pyridine-4-sulfonamide
CID 91023694
4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 90932713
N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 91059829
3-([1,2]thiazolo[4,5-c]pyridin-3-ylsulfonylamino)thiophene-2-carboxylic acid
CID 123499855
ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate
CID 91181296
5-iodo-2-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 104933209
4-ethylsulfonyl-2-[(5-methyl-1H-imidazol-4-yl)sulfonylamino]benzoic acid
CID 167810015
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-5-iodobenzoic acid
CID 63408848

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid?
The IUPAC name of 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid (CID 91330754) is 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid?
The canonical SMILES for 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid is O=C(O)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12.
What is the InChIKey of 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid?
The InChIKey is RJUAEXFVOHHDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O4S2/c14-7-1-2-8(13(18)19)10(5-7)17-23(20,21)12-9-6-16-22-11(9)3-4-15-12/h1-6,17H,(H,18,19).
What are the key properties of 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid?
4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid has a molecular weight of 461.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 91330754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).