2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol

C14H11N3O4S — CID 137089442

IUPAC2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c([C@@H]2NN=C(c3ccccc3O)S2)c1
InChIInChI=1S/C14H11N3O4S/c18-11-4-2-1-3-9(11)13-15-16-14(22-13)10-7-8(17(20)21)5-6-12(10)19/h1-7,14,16,18-19H/t14-/m1/s1
InChIKeyOOLHIUNCDYUMIZ-CQSZACIVSA-N
MW317.33 g/mol
LogP2.70
Rot. Bonds3

About 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol

2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol (PubChem CID 137089442) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol
PubChem CID137089442
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c([C@@H]2NN=C(c3ccccc3O)S2)c1
InChIInChI=1S/C14H11N3O4S/c18-11-4-2-1-3-9(11)13-15-16-14(22-13)10-7-8(17(20)21)5-6-12(10)19/h1-7,14,16,18-19H/t14-/m1/s1
InChIKeyOOLHIUNCDYUMIZ-CQSZACIVSA-N
XLogP2.70
TPSA107.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 691178
2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135562309
2-[(2R)-2-naphthalen-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135562299
2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol
CID 3723609
2-cyclopropyl-4-nitrophenol
CID 58858109
2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol
CID 3956379
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 7052174
2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135789024
3-nitro-9H-fluorene-9-carbaldehyde
CID 54060160
azane;2,4-dinitrophenol;hydrate
CID 174664401

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol?
The IUPAC name of 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol (CID 137089442) is 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol.
What is the SMILES notation for 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol?
The canonical SMILES for 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c([C@@H]2NN=C(c3ccccc3O)S2)c1.
What is the InChIKey of 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol?
The InChIKey is OOLHIUNCDYUMIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H11N3O4S/c18-11-4-2-1-3-9(11)13-15-16-14(22-13)10-7-8(17(20)21)5-6-12(10)19/h1-7,14,16,18-19H/t14-/m1/s1.
What are the key properties of 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol?
2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol has a molecular weight of 317.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol is sourced from PubChem (CID 137089442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).