4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid

C17H17N3O4S2 — CID 164587766

IUPAC4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid
SMILESCc1cc(-c2nc(Nc3ccc(S(=O)(=O)O)cc3)sc2CO)cc(C)n1
InChIInChI=1S/C17H17N3O4S2/c1-10-7-12(8-11(2)18-10)16-15(9-21)25-17(20-16)19-13-3-5-14(6-4-13)26(22,23)24/h3-8,21H,9H2,1-2H3,(H,19,20)(H,22,23,24)
InChIKeyQPWYNHARRUZCIU-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.30
Rot. Bonds5

About 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid

4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid (PubChem CID 164587766) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid
PubChem CID164587766
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid
SMILESCc1cc(-c2nc(Nc3ccc(S(=O)(=O)O)cc3)sc2CO)cc(C)n1
InChIInChI=1S/C17H17N3O4S2/c1-10-7-12(8-11(2)18-10)16-15(9-21)25-17(20-16)19-13-3-5-14(6-4-13)26(22,23)24/h3-8,21H,9H2,1-2H3,(H,19,20)(H,22,23,24)
InChIKeyQPWYNHARRUZCIU-UHFFFAOYSA-N
XLogP3.30
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 164587760
2-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 175979037
5-ethyl-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 175544579
4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid
CID 21058801
4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide
CID 164587611
ethane;[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol
CID 143863469
[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol
CID 164587647
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide
CID 175979030
2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
CID 2175811
[4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
CID 164587747

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid (CID 164587766) is 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid is Cc1cc(-c2nc(Nc3ccc(S(=O)(=O)O)cc3)sc2CO)cc(C)n1.
What is the InChIKey of 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid?
The InChIKey is QPWYNHARRUZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-10-7-12(8-11(2)18-10)16-15(9-21)25-17(20-16)19-13-3-5-14(6-4-13)26(22,23)24/h3-8,21H,9H2,1-2H3,(H,19,20)(H,22,23,24).
What are the key properties of 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid?
4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid has a molecular weight of 391.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 164587766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).