4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione

C9H6N2O3S2 — CID 57100803

IUPAC4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione
SMILESO=[N+]([O-])c1cccc(-n2c(O)csc2=S)c1
InChIInChI=1S/C9H6N2O3S2/c12-8-5-16-9(15)10(8)6-2-1-3-7(4-6)11(13)14/h1-5,12H
InChIKeyDJLRUTNVTKOIIA-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.88
Rot. Bonds2

About 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione

4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione (PubChem CID 57100803) has the molecular formula C9H6N2O3S2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione
PubChem CID57100803
Molecular FormulaC9H6N2O3S2
Molecular Weight254.29 g/mol
Exact Mass253.98
IUPAC Name4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione
SMILESO=[N+]([O-])c1cccc(-n2c(O)csc2=S)c1
InChIInChI=1S/C9H6N2O3S2/c12-8-5-16-9(15)10(8)6-2-1-3-7(4-6)11(13)14/h1-5,12H
InChIKeyDJLRUTNVTKOIIA-UHFFFAOYSA-N
XLogP2.88
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
1-(3-nitrophenyl)piperazine;hydrochloride
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2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione (CID 57100803) is 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione is O=[N+]([O-])c1cccc(-n2c(O)csc2=S)c1.
What is the InChIKey of 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione?
The InChIKey is DJLRUTNVTKOIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3S2/c12-8-5-16-9(15)10(8)6-2-1-3-7(4-6)11(13)14/h1-5,12H.
What are the key properties of 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione?
4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione has a molecular weight of 254.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-nitrophenyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 57100803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).