(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate

C17H17N5O4S — CID 90768542

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate
SMILESCN(CCC(=O)On1c(O)ccc1O)c1ccc(/N=N/c2nccs2)cc1
InChIInChI=1S/C17H17N5O4S/c1-21(10-8-16(25)26-22-14(23)6-7-15(22)24)13-4-2-12(3-5-13)19-20-17-18-9-11-27-17/h2-7,9,11,23-24H,8,10H2,1H3/b20-19+
InChIKeyFGXDMRLAFSIDOI-FMQUCBEESA-N
MW387.42 g/mol
LogP3.25
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate (PubChem CID 90768542) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate
PubChem CID90768542
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate
SMILESCN(CCC(=O)On1c(O)ccc1O)c1ccc(/N=N/c2nccs2)cc1
InChIInChI=1S/C17H17N5O4S/c1-21(10-8-16(25)26-22-14(23)6-7-15(22)24)13-4-2-12(3-5-13)19-20-17-18-9-11-27-17/h2-7,9,11,23-24H,8,10H2,1H3/b20-19+
InChIKeyFGXDMRLAFSIDOI-FMQUCBEESA-N
XLogP3.25
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate
CID 91318505
2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide
CID 10161719
5-[methyl(2-sulfanylethyl)amino]-2-(1,3-thiazol-2-yldiazenyl)phenol
CID 143874335
(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
CID 90736519
N,N'-dimethyl-N,N'-bis[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]propane-1,3-diamine
CID 121371839
[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid
CID 123633728
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
methyl 3-(4-ethoxy-N-methylanilino)propanoate
CID 115232288
N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
CID 87796008
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate (CID 90768542) is (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate is CN(CCC(=O)On1c(O)ccc1O)c1ccc(/N=N/c2nccs2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate?
The InChIKey is FGXDMRLAFSIDOI-FMQUCBEESA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-21(10-8-16(25)26-22-14(23)6-7-15(22)24)13-4-2-12(3-5-13)19-20-17-18-9-11-27-17/h2-7,9,11,23-24H,8,10H2,1H3/b20-19+.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate has a molecular weight of 387.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate is sourced from PubChem (CID 90768542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).