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

C12H10N2O4S — CID 2746991

IUPAC1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
SMILESCOc1ccc(-c2nc(C(C)=O)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4S/c1-7(15)9-6-19-12(13-9)8-3-4-11(18-2)10(5-8)14(16)17/h3-6H,1-2H3
InChIKeyNNVLCSJRIVQWFH-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.93
Rot. Bonds4

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

1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 2746991) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID2746991
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
SMILESCOc1ccc(-c2nc(C(C)=O)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4S/c1-7(15)9-6-19-12(13-9)8-3-4-11(18-2)10(5-8)14(16)17/h3-6H,1-2H3
InChIKeyNNVLCSJRIVQWFH-UHFFFAOYSA-N
XLogP2.93
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55388533
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol
CID 5271000
methyl 4-(4-methoxy-3-nitrophenyl)thiophene-2-carboxylate
CID 166086486
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660791
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3862445
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide
CID 82515938

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone (CID 2746991) is 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone is COc1ccc(-c2nc(C(C)=O)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is NNVLCSJRIVQWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7(15)9-6-19-12(13-9)8-3-4-11(18-2)10(5-8)14(16)17/h3-6H,1-2H3.
What are the key properties of 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone?
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 278.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 2746991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).