ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate

C19H17FN4O3S — CID 135731034

IUPACethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=S)Nc2ccccc2F)c2ccccc21
InChIInChI=1S/C19H17FN4O3S/c1-2-27-16(25)11-24-15-10-6-3-7-12(15)17(18(24)26)22-23-19(28)21-14-9-5-4-8-13(14)20/h3-10,26H,2,11H2,1H3,(H,21,28)/b23-22+
InChIKeyOWJMSPUJXRSFSE-GHVJWSGMSA-N
MW400.44 g/mol
LogP4.53
Rot. Bonds5

About ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate

ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate (PubChem CID 135731034) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
PubChem CID135731034
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Nameethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=S)Nc2ccccc2F)c2ccccc21
InChIInChI=1S/C19H17FN4O3S/c1-2-27-16(25)11-24-15-10-6-3-7-12(15)17(18(24)26)22-23-19(28)21-14-9-5-4-8-13(14)20/h3-10,26H,2,11H2,1H3,(H,21,28)/b23-22+
InChIKeyOWJMSPUJXRSFSE-GHVJWSGMSA-N
XLogP4.53
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
CID 135731078
ethyl 2-[3-(furan-2-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate
CID 135784615
ethyl 2-[2-hydroxy-3-[(3-hydroxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135673822
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
ethyl 2-[2-hydroxy-3-(pyridine-2-carbonyldiazenyl)indol-1-yl]acetate
CID 1365560
ethyl 2-[3-[(2,2-diphenylcyclopropanecarbonyl)diazenyl]-2-hydroxyindol-1-yl]acetate
CID 3317811
ethyl 2-[2-hydroxy-3-(pyridine-3-carbonyldiazenyl)indol-1-yl]acetate
CID 1365617
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258
ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 135863233
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 135957357
ethyl 2-[2-hydroxy-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]diazenyl]indol-1-yl]acetate
CID 3661340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate (CID 135731034) is ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate is CCOC(=O)Cn1c(O)c(/N=N/C(=S)Nc2ccccc2F)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate?
The InChIKey is OWJMSPUJXRSFSE-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-2-27-16(25)11-24-15-10-6-3-7-12(15)17(18(24)26)22-23-19(28)21-14-9-5-4-8-13(14)20/h3-10,26H,2,11H2,1H3,(H,21,28)/b23-22+.
What are the key properties of ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate?
ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate has a molecular weight of 400.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate is sourced from PubChem (CID 135731034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).