2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid

C9H9N3O4S2 — CID 105354795

IUPAC2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nc2sccn2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O4S2/c1-2-5(8(13)14)18-6-7(12(15)16)11-3-4-17-9(11)10-6/h3-5H,2H2,1H3,(H,13,14)
InChIKeyHRBLOMUTJBYMPC-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.26
Rot. Bonds5

About 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid

2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid (PubChem CID 105354795) has the molecular formula C9H9N3O4S2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid
PubChem CID105354795
Molecular FormulaC9H9N3O4S2
Molecular Weight287.32 g/mol
Exact Mass287.00
IUPAC Name2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid
SMILESCCC(Sc1nc2sccn2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9N3O4S2/c1-2-5(8(13)14)18-6-7(12(15)16)11-3-4-17-9(11)10-6/h3-5H,2H2,1H3,(H,13,14)
InChIKeyHRBLOMUTJBYMPC-UHFFFAOYSA-N
XLogP2.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylpropan-1-ol
CID 115659063
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetic acid
CID 3741324
6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 95040841
6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 71885541
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)propanoic acid
CID 104571144
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid
CID 43388426
4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenol
CID 54911188
6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095379
6-(2-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095068
N-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenyl]acetamide
CID 18095387
6-(4-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 1482508
4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylpyridine-2-carboxylic acid
CID 79561861

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid (CID 105354795) is 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid is CCC(Sc1nc2sccn2c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid?
The InChIKey is HRBLOMUTJBYMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S2/c1-2-5(8(13)14)18-6-7(12(15)16)11-3-4-17-9(11)10-6/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid?
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid is sourced from PubChem (CID 105354795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).