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

C19H26N2O4S — CID 9149425

IUPAC2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCOc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1OCC
InChIInChI=1S/C19H26N2O4S/c1-4-6-7-10-25-15-9-8-14(11-16(15)24-5-2)12-20-19-21-13(3)17(26-19)18(22)23/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHGGMGLSYYWQBHN-UHFFFAOYSA-N
MW378.49 g/mol
LogP4.73
Rot. Bonds11

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

2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9149425) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9149425
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCOc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1OCC
InChIInChI=1S/C19H26N2O4S/c1-4-6-7-10-25-15-9-8-14(11-16(15)24-5-2)12-20-19-21-13(3)17(26-19)18(22)23/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHGGMGLSYYWQBHN-UHFFFAOYSA-N
XLogP4.73
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.73
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-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149454
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
N-[5-(3-ethoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 94774414
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
2-[2-[(4-ethoxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9147635
4-methyl-2-[(4-phenylmethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149376
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9154626

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9149425) is 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCCOc1ccc(CNc2nc(C)c(C(=O)O)s2)cc1OCC.
What is the InChIKey of 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HGGMGLSYYWQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-4-6-7-10-25-15-9-8-14(11-16(15)24-5-2)12-20-19-21-13(3)17(26-19)18(22)23/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 378.49 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).