2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

C9H14N2O3S — CID 9154626

IUPAC2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCCNc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C9H14N2O3S/c1-6-7(8(12)13)15-9(11-6)10-4-3-5-14-2/h3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeySSDDOWSKDHOKTI-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.60
Rot. Bonds6

About 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9154626) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9154626
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCCNc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C9H14N2O3S/c1-6-7(8(12)13)15-9(11-6)10-4-3-5-14-2/h3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeySSDDOWSKDHOKTI-UHFFFAOYSA-N
XLogP1.60
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9154626) is 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid is COCCCNc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SSDDOWSKDHOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6-7(8(12)13)15-9(11-6)10-4-3-5-14-2/h3-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 230.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9154626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).