[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate

C20H18N4O3S — CID 87196301

IUPAC[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate
SMILESCc1noc(C)c1-c1c(S/C(N)=N\O)c2ccccc2n1-c1ccc(O)cc1
InChIInChI=1S/C20H18N4O3S/c1-11-17(12(2)27-23-11)18-19(28-20(21)22-26)15-5-3-4-6-16(15)24(18)13-7-9-14(25)10-8-13/h3-10,25-26H,1-2H3,(H2,21,22)
InChIKeyHBUHQBOHNAPNDB-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.40
Rot. Bonds3

About [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate

[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate (PubChem CID 87196301) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate.

Molecular Properties

Compound Name[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate
PubChem CID87196301
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate
SMILESCc1noc(C)c1-c1c(S/C(N)=N\O)c2ccccc2n1-c1ccc(O)cc1
InChIInChI=1S/C20H18N4O3S/c1-11-17(12(2)27-23-11)18-19(28-20(21)22-26)15-5-3-4-6-16(15)24(18)13-7-9-14(25)10-8-13/h3-10,25-26H,1-2H3,(H2,21,22)
InChIKeyHBUHQBOHNAPNDB-UHFFFAOYSA-N
XLogP4.40
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
CID 58392048
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
CID 76774516
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-nitrosoethyl)indol-1-yl]phenol
CID 123984363
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl]-3-hydroxythiourea
CID 118071948
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol
CID 87271783
5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide
CID 123457690
4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
CID 140566192
2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-hydroxyphenyl)indole-1-carbaldehyde
CID 67108937
2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
CID 91199984
1-(3-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)indole-3-carbaldehyde
CID 87365150
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl]acetamide;2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxyphenyl)indol-3-amine;N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxyphenyl)indol-3-yl]acetamide;4-[1-(4-methoxyphenyl)-3-nitroindol-2-yl]-3,5-dimethyl-1,2-oxazole
CID 159238061
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-3-(4-hydroxyphenyl)indole-1-carboxamide
CID 51347934

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate?
The IUPAC name of [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate (CID 87196301) is [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate.
What is the SMILES notation for [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate?
The canonical SMILES for [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate is Cc1noc(C)c1-c1c(S/C(N)=N\O)c2ccccc2n1-c1ccc(O)cc1.
What is the InChIKey of [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate?
The InChIKey is HBUHQBOHNAPNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-11-17(12(2)27-23-11)18-19(28-20(21)22-26)15-5-3-4-6-16(15)24(18)13-7-9-14(25)10-8-13/h3-10,25-26H,1-2H3,(H2,21,22).
What are the key properties of [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate?
[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate has a molecular weight of 394.46 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate is sourced from PubChem (CID 87196301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).