4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid

C10H15NO3S2 — CID 107753153

IUPAC4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCCCCCS(=O)Cc1csc(C(=O)O)n1
InChIInChI=1S/C10H15NO3S2/c1-2-3-4-5-16(14)7-8-6-15-9(11-8)10(12)13/h6H,2-5,7H2,1H3,(H,12,13)
InChIKeyKETZJXZDXSSDLR-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.28
Rot. Bonds7

About 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid

4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 107753153) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID107753153
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC Name4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCCCCCS(=O)Cc1csc(C(=O)O)n1
InChIInChI=1S/C10H15NO3S2/c1-2-3-4-5-16(14)7-8-6-15-9(11-8)10(12)13/h6H,2-5,7H2,1H3,(H,12,13)
InChIKeyKETZJXZDXSSDLR-UHFFFAOYSA-N
XLogP2.28
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107753232
4-(cyclopentylmethylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
CID 55179467
6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid
CID 107753200
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348
4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 114137702
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778
4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 61441767
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470

Frequently Asked Questions

What is the IUPAC name of 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid (CID 107753153) is 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid is CCCCCS(=O)Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is KETZJXZDXSSDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S2/c1-2-3-4-5-16(14)7-8-6-15-9(11-8)10(12)13/h6H,2-5,7H2,1H3,(H,12,13).
What are the key properties of 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid?
4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 107753153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).