4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol

C15H10N2O3S — CID 829533

IUPAC4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc(-c3ccc(O)cc3)n2)c1
InChIInChI=1S/C15H10N2O3S/c18-13-6-4-10(5-7-13)15-16-14(9-21-15)11-2-1-3-12(8-11)17(19)20/h1-9,18H
InChIKeyQBCVWEQEGDRLAH-UHFFFAOYSA-N
MW298.32 g/mol
LogP4.09
Rot. Bonds3

About 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol

4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol (PubChem CID 829533) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol.

Molecular Properties

Compound Name4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol
PubChem CID829533
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc(-c3ccc(O)cc3)n2)c1
InChIInChI=1S/C15H10N2O3S/c18-13-6-4-10(5-7-13)15-16-14(9-21-15)11-2-1-3-12(8-11)17(19)20/h1-9,18H
InChIKeyQBCVWEQEGDRLAH-UHFFFAOYSA-N
XLogP4.09
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol?
The IUPAC name of 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol (CID 829533) is 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol.
What is the SMILES notation for 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol?
The canonical SMILES for 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol is O=[N+]([O-])c1cccc(-c2csc(-c3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol?
The InChIKey is QBCVWEQEGDRLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S/c18-13-6-4-10(5-7-13)15-16-14(9-21-15)11-2-1-3-12(8-11)17(19)20/h1-9,18H.
What are the key properties of 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol?
4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol has a molecular weight of 298.32 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenol is sourced from PubChem (CID 829533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).