(4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone

C12H10N2O4S — CID 21481571

IUPAC(4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
SMILESCc1cc(C(=O)c2ncc([N+](=O)[O-])s2)cc(C)c1O
InChIInChI=1S/C12H10N2O4S/c1-6-3-8(4-7(2)10(6)15)11(16)12-13-5-9(19-12)14(17)18/h3-5,15H,1-2H3
InChIKeyOHZINMNRUVXGQV-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.60
Rot. Bonds3

About (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone

(4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone (PubChem CID 21481571) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
PubChem CID21481571
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name(4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
SMILESCc1cc(C(=O)c2ncc([N+](=O)[O-])s2)cc(C)c1O
InChIInChI=1S/C12H10N2O4S/c1-6-3-8(4-7(2)10(6)15)11(16)12-13-5-9(19-12)14(17)18/h3-5,15H,1-2H3
InChIKeyOHZINMNRUVXGQV-UHFFFAOYSA-N
XLogP2.60
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.60
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'}

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Related Compounds

(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
CID 154117744
2-(4-bromo-3,5-dimethylphenoxy)-5-nitro-1,3-thiazole
CID 107724061
2-hydroxy-5-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 11587226
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
2-(5-nitro-1,3-thiazol-2-yl)acetic acid
CID 102771968
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
bis(4-hydroxy-3,5-dimethylphenyl)methanone;bis(4-hydroxyphenyl)methanone
CID 159747693
(2,4-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)diazene
CID 20606890
3,5-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107980172
2-(5-nitro-1,3-thiazol-2-yl)butanoic acid
CID 102771983
5-nitrothiophene-3-carboxylate
CID 6975462
[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate
CID 6375789

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone?
The IUPAC name of (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone (CID 21481571) is (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone.
What is the SMILES notation for (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone?
The canonical SMILES for (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone is Cc1cc(C(=O)c2ncc([N+](=O)[O-])s2)cc(C)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone?
The InChIKey is OHZINMNRUVXGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-6-3-8(4-7(2)10(6)15)11(16)12-13-5-9(19-12)14(17)18/h3-5,15H,1-2H3.
What are the key properties of (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone?
(4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone has a molecular weight of 278.29 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 21481571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).