2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

C18H24N2O4S — CID 9149454

IUPAC2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCOc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1OCC
InChIInChI=1S/C18H24N2O4S/c1-4-6-9-24-14-8-7-13(10-15(14)23-5-2)11-19-18-20-12(3)16(25-18)17(21)22/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyUSJLCMOUIDJQIT-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.34
Rot. Bonds10

About 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9149454) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9149454
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCOc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1OCC
InChIInChI=1S/C18H24N2O4S/c1-4-6-9-24-14-8-7-13(10-15(14)23-5-2)11-19-18-20-12(3)16(25-18)17(21)22/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyUSJLCMOUIDJQIT-UHFFFAOYSA-N
XLogP4.34
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149425
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149311
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149301
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149547
4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149279
4-methyl-2-[(4-phenylmethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149376
2-[2-[(4-ethoxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9147635
N-[5-(3-ethoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 94774414
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 100555543
N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 132649783
N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
CID 2071811

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9149454) is 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCOc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1OCC.
What is the InChIKey of 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is USJLCMOUIDJQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-6-9-24-14-8-7-13(10-15(14)23-5-2)11-19-18-20-12(3)16(25-18)17(21)22/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).