4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol

C14H18N3O2S+ — CID 8895584

IUPAC4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESC[NH+]1CCN(c2nc(-c3ccc(O)c(O)c3)cs2)CC1
InChIInChI=1S/C14H17N3O2S/c1-16-4-6-17(7-5-16)14-15-11(9-20-14)10-2-3-12(18)13(19)8-10/h2-3,8-9,18-19H,4-7H2,1H3/p+1
InChIKeyRHRQDVGKYZMNJA-UHFFFAOYSA-O
MW292.38 g/mol
LogP0.56
Rot. Bonds2

About 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol

4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 8895584) has the molecular formula C14H18N3O2S+ and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID8895584
Molecular FormulaC14H18N3O2S+
Molecular Weight292.38 g/mol
Exact Mass292.11
IUPAC Name4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESC[NH+]1CCN(c2nc(-c3ccc(O)c(O)c3)cs2)CC1
InChIInChI=1S/C14H17N3O2S/c1-16-4-6-17(7-5-16)14-15-11(9-20-14)10-2-3-12(18)13(19)8-10/h2-3,8-9,18-19H,4-7H2,1H3/p+1
InChIKeyRHRQDVGKYZMNJA-UHFFFAOYSA-O
XLogP0.56
TPSA61.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
CID 8008780
2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
CID 9343804
N-[2-hydroxy-5-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9421404
2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde
CID 88947290
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
4-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)-1,3-thiazole
CID 60528777
4-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]morpholine
CID 174341504
4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 962878
2-piperazin-1-yl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazole
CID 53312286
N-methyl-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447486
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 839872
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol (CID 8895584) is 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol is C[NH+]1CCN(c2nc(-c3ccc(O)c(O)c3)cs2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is RHRQDVGKYZMNJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O2S/c1-16-4-6-17(7-5-16)14-15-11(9-20-14)10-2-3-12(18)13(19)8-10/h2-3,8-9,18-19H,4-7H2,1H3/p+1.
What are the key properties of 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 292.38 g/mol, XLogP of 0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 8895584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).