4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid

C15H16N2O5S — CID 19965118

IUPAC4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)sc1C(=O)O
InChIInChI=1S/C15H16N2O5S/c1-8(2)7-22-12-5-4-10(6-11(12)17(20)21)14-16-9(3)13(23-14)15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeyHXPJAFTXHCOOJC-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.76
Rot. Bonds6

About 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 19965118) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID19965118
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)sc1C(=O)O
InChIInChI=1S/C15H16N2O5S/c1-8(2)7-22-12-5-4-10(6-11(12)17(20)21)14-16-9(3)13(23-14)15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeyHXPJAFTXHCOOJC-UHFFFAOYSA-N
XLogP3.76
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.76
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

2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic Acid
CID 4962843
2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic Acid
CID 4980400
4-Methyl-2-[4-(3-methylbutoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
CID 118713890
2-(4-Ethoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
CID 118713891
2-(4-Butoxy-3-nitrophenyl)-4-methyl-1,3-selenazole-5-carboxylic acid
CID 118713892
4-Methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-selenazole-5-carboxylic acid
CID 118713893
4-Methyl-2-(3-nitro-4-prop-2-enoxyphenyl)-1,3-selenazole-5-carboxylic acid
CID 118713894
4-Methyl-2-(3-nitro-4-phenylmethoxyphenyl)-1,3-selenazole-5-carboxylic acid
CID 118713895
2-[4-(2-Methylpropoxy)-3-nitrophenyl]-1,3-thiazole-4-carboxylic acid
CID 155547972
4-Methyl-2-(4-propan-2-yloxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 19965106
2-(4-Isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid
CID 95492613
2-[4-(Cyclopropylmethoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 176654947

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid (CID 19965118) is 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HXPJAFTXHCOOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-8(2)7-22-12-5-4-10(6-11(12)17(20)21)14-16-9(3)13(23-14)15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19965118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).