methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate

C13H10N2O5S — CID 106696548

IUPACmethyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2[N+](=O)[O-])sc1C(C)=O
InChIInChI=1S/C13H10N2O5S/c1-7(16)11-10(13(17)20-2)14-12(21-11)8-5-3-4-6-9(8)15(18)19/h3-6H,1-2H3
InChIKeyNFQOWNIEHKXKSV-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.71
Rot. Bonds4

About methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 106696548) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
PubChem CID106696548
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Namemethyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2[N+](=O)[O-])sc1C(C)=O
InChIInChI=1S/C13H10N2O5S/c1-7(16)11-10(13(17)20-2)14-12(21-11)8-5-3-4-6-9(8)15(18)19/h3-6H,1-2H3
InChIKeyNFQOWNIEHKXKSV-UHFFFAOYSA-N
XLogP2.71
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
CID 62652991
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
5-acetyl-2-(2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696093
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 106696565
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
methyl 5-acetyl-2-(6-methoxypyrimidin-4-yl)-1,3-thiazole-4-carboxylate
CID 106696568

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate (CID 106696548) is methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccccc2[N+](=O)[O-])sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NFQOWNIEHKXKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c1-7(16)11-10(13(17)20-2)14-12(21-11)8-5-3-4-6-9(8)15(18)19/h3-6H,1-2H3.
What are the key properties of methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 306.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).