2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol

C14H11N3O3S — CID 135562309

IUPAC2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1
InChIInChI=1S/C14H11N3O3S/c18-12-4-2-1-3-11(12)14-16-15-13(21-14)9-5-7-10(8-6-9)17(19)20/h1-8,13,15,18H/t13-/m0/s1
InChIKeyHCQKXGWLQKFIPW-ZDUSSCGKSA-N
MW301.33 g/mol
LogP3.00
Rot. Bonds3

About 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol

2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol (PubChem CID 135562309) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
PubChem CID135562309
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1
InChIInChI=1S/C14H11N3O3S/c18-12-4-2-1-3-11(12)14-16-15-13(21-14)9-5-7-10(8-6-9)17(19)20/h1-8,13,15,18H/t13-/m0/s1
InChIKeyHCQKXGWLQKFIPW-ZDUSSCGKSA-N
XLogP3.00
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-5-(2-hydroxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-nitrophenol
CID 137089442
2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 691178
2-[(2R)-2-naphthalen-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135562299
2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135789024
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
(2S)-2,5-diphenyl-2,3-dihydro-1,3,4-thiadiazole
CID 40650711
5-(4-nitrophenyl)-1,3,4-thiadiazolidine-2-thione
CID 3855173
2-(4-nitrophenyl)-4-phenyl-1,2-dihydroquinazoline
CID 132933614
(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione
CID 7317126
(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
CID 703671
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
[2-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The IUPAC name of 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol (CID 135562309) is 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol.
What is the SMILES notation for 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The canonical SMILES for 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol is O=[N+]([O-])c1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1.
What is the InChIKey of 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The InChIKey is HCQKXGWLQKFIPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-12-4-2-1-3-11(12)14-16-15-13(21-14)9-5-7-10(8-6-9)17(19)20/h1-8,13,15,18H/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol has a molecular weight of 301.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol is sourced from PubChem (CID 135562309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).