2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid

C18H27IN2O4S2 — CID 163575361

IUPAC2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
SMILESCC(C)I.Cc1cc(C(C(=O)O)C(C)C)sn1.Cc1cc(CC(=O)O)sn1
InChIInChI=1S/C9H13NO2S.C6H7NO2S.C3H7I/c1-5(2)8(9(11)12)7-4-6(3)10-13-7;1-4-2-5(10-7-4)3-6(8)9;1-3(2)4/h4-5,8H,1-3H3,(H,11,12);2H,3H2,1H3,(H,8,9);3H,1-2H3
InChIKeyGCZDNWJPPZUNAH-UHFFFAOYSA-N
MW526.46 g/mol
LogP5.18
Rot. Bonds5

About 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid

2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid (PubChem CID 163575361) has the molecular formula C18H27IN2O4S2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
PubChem CID163575361
Molecular FormulaC18H27IN2O4S2
Molecular Weight526.46 g/mol
Exact Mass526.05
IUPAC Name2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
SMILESCC(C)I.Cc1cc(C(C(=O)O)C(C)C)sn1.Cc1cc(CC(=O)O)sn1
InChIInChI=1S/C9H13NO2S.C6H7NO2S.C3H7I/c1-5(2)8(9(11)12)7-4-6(3)10-13-7;1-4-2-5(10-7-4)3-6(8)9;1-3(2)4/h4-5,8H,1-3H3,(H,11,12);2H,3H2,1H3,(H,8,9);3H,1-2H3
InChIKeyGCZDNWJPPZUNAH-UHFFFAOYSA-N
XLogP5.18
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid
CID 126985703
2-(3-Methyl-1,2-thiazol-5-yl)acetic acid;2-(3-methyl-1,2-thiazol-5-yl)acetonitrile;hydrochloride
CID 160103346
3-Methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 162032109
2-(3-Propan-2-yl-1,2-thiazol-5-yl)acetic acid
CID 82372989
2-[3-(2-Methylpropyl)-1,2-thiazol-5-yl]acetic acid
CID 82372990
2-(3-Propan-2-yl-1,2-thiazol-5-yl)propanoic acid
CID 82397722
2-Cyclopropyl-2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 82398842
2-(3-Methyl-1,2-thiazol-5-yl)butanoic acid
CID 112489027
2-(3-Methyl-1,2-thiazol-5-yl)propanoic acid
CID 112489556

Frequently Asked Questions

What is the IUPAC name of 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid?
The IUPAC name of 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid (CID 163575361) is 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid.
What is the SMILES notation for 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid?
The canonical SMILES for 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid is CC(C)I.Cc1cc(C(C(=O)O)C(C)C)sn1.Cc1cc(CC(=O)O)sn1.
What is the InChIKey of 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid?
The InChIKey is GCZDNWJPPZUNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S.C6H7NO2S.C3H7I/c1-5(2)8(9(11)12)7-4-6(3)10-13-7;1-4-2-5(10-7-4)3-6(8)9;1-3(2)4/h4-5,8H,1-3H3,(H,11,12);2H,3H2,1H3,(H,8,9);3H,1-2H3.
What are the key properties of 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid?
2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid has a molecular weight of 526.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid is sourced from PubChem (CID 163575361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).