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

C15H13N3O4S — CID 691178

IUPAC2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
SMILESCOc1ccc([N+](=O)[O-])cc1[C@@H]1NN=C(c2ccccc2O)S1
InChIInChI=1S/C15H13N3O4S/c1-22-13-7-6-9(18(20)21)8-11(13)15-17-16-14(23-15)10-4-2-3-5-12(10)19/h2-8,15,17,19H,1H3/t15-/m1/s1
InChIKeyWYXCCDJTQMMJFW-OAHLLOKOSA-N
MW331.35 g/mol
LogP3.01
Rot. Bonds4

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

2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol (PubChem CID 691178) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
PubChem CID691178
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
SMILESCOc1ccc([N+](=O)[O-])cc1[C@@H]1NN=C(c2ccccc2O)S1
InChIInChI=1S/C15H13N3O4S/c1-22-13-7-6-9(18(20)21)8-11(13)15-17-16-14(23-15)10-4-2-3-5-12(10)19/h2-8,15,17,19H,1H3/t15-/m1/s1
InChIKeyWYXCCDJTQMMJFW-OAHLLOKOSA-N
XLogP3.01
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The IUPAC name of 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol (CID 691178) is 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol.
What is the SMILES notation for 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The canonical SMILES for 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol is COc1ccc([N+](=O)[O-])cc1[C@@H]1NN=C(c2ccccc2O)S1.
What is the InChIKey of 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The InChIKey is WYXCCDJTQMMJFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-22-13-7-6-9(18(20)21)8-11(13)15-17-16-14(23-15)10-4-2-3-5-12(10)19/h2-8,15,17,19H,1H3/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol has a molecular weight of 331.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol is sourced from PubChem (CID 691178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).