2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine

C17H22N2O4S — CID 54588797

IUPAC2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
SMILESCN.Cc1nc(-c2ccc(OCC(C)C)c(C=O)c2)sc1C(=O)O
InChIInChI=1S/C16H17NO4S.CH5N/c1-9(2)8-21-13-5-4-11(6-12(13)7-18)15-17-10(3)14(22-15)16(19)20;1-2/h4-7,9H,8H2,1-3H3,(H,19,20);2H2,1H3
InChIKeyXTMOKWGGERRQMP-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.24
Rot. Bonds6

About 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine

2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine (PubChem CID 54588797) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine.

Molecular Properties

Compound Name2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
PubChem CID54588797
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
SMILESCN.Cc1nc(-c2ccc(OCC(C)C)c(C=O)c2)sc1C(=O)O
InChIInChI=1S/C16H17NO4S.CH5N/c1-9(2)8-21-13-5-4-11(6-12(13)7-18)15-17-10(3)14(22-15)16(19)20;1-2/h4-7,9H,8H2,1-3H3,(H,19,20);2H2,1H3
InChIKeyXTMOKWGGERRQMP-UHFFFAOYSA-N
XLogP3.24
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 54588801
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 162231521
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
2-(2-methylpropoxy)-5-phenylbenzaldehyde
CID 54795057
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170

Frequently Asked Questions

What is the IUPAC name of 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine?
The IUPAC name of 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine (CID 54588797) is 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine.
What is the SMILES notation for 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine?
The canonical SMILES for 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine is CN.Cc1nc(-c2ccc(OCC(C)C)c(C=O)c2)sc1C(=O)O.
What is the InChIKey of 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine?
The InChIKey is XTMOKWGGERRQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S.CH5N/c1-9(2)8-21-13-5-4-11(6-12(13)7-18)15-17-10(3)14(22-15)16(19)20;1-2/h4-7,9H,8H2,1-3H3,(H,19,20);2H2,1H3.
What are the key properties of 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine?
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine has a molecular weight of 350.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine is sourced from PubChem (CID 54588797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).