2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid

C9H13NO2S2 — CID 65129995

IUPAC2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCCSCc1nc(CC(=O)O)cs1
InChIInChI=1S/C9H13NO2S2/c1-2-3-13-6-8-10-7(5-14-8)4-9(11)12/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyZRNVQYYXXHSJRM-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 65129995) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID65129995
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid
SMILESCCCSCc1nc(CC(=O)O)cs1
InChIInChI=1S/C9H13NO2S2/c1-2-3-13-6-8-10-7(5-14-8)4-9(11)12/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyZRNVQYYXXHSJRM-UHFFFAOYSA-N
XLogP2.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.41
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

2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
N-ethyl-1-phenyl-2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]ethanamine
CID 65128705
2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 60929744
2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 65137284
2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853401
2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
2-(2-pentan-3-yl-1,3-thiazol-4-yl)acetic acid
CID 62313602
2-(2-propyl-1,3-thiazol-4-yl)acetamide
CID 89272133
2-(2-ethoxy-1,3-thiazol-4-yl)acetic acid
CID 83876777

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid (CID 65129995) is 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid is CCCSCc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ZRNVQYYXXHSJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-2-3-13-6-8-10-7(5-14-8)4-9(11)12/h5H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 231.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propylsulfanylmethyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 65129995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).