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

C12H7N3O4S2 — CID 43388426

IUPAC2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C12H7N3O4S2/c16-11(17)7-3-1-2-4-8(7)21-9-10(15(18)19)14-5-6-20-12(14)13-9/h1-6H,(H,16,17)
InChIKeyISZQAXBTMSJUCH-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.15
Rot. Bonds4

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

2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid (PubChem CID 43388426) has the molecular formula C12H7N3O4S2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid
PubChem CID43388426
Molecular FormulaC12H7N3O4S2
Molecular Weight321.34 g/mol
Exact Mass320.99
IUPAC Name2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C12H7N3O4S2/c16-11(17)7-3-1-2-4-8(7)21-9-10(15(18)19)14-5-6-20-12(14)13-9/h1-6H,(H,16,17)
InChIKeyISZQAXBTMSJUCH-UHFFFAOYSA-N
XLogP3.15
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.15
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

6-(2-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095068
4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenol
CID 54911188
4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylpyridine-2-carboxylic acid
CID 79561861
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetic acid
CID 3741324
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylpropan-1-ol
CID 115659063
6-(4-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 1482508
N-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenyl]acetamide
CID 18095387
6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095379
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid
CID 105354795
6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 71885541
6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 95040841
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1-phenylethanol
CID 63201214

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid (CID 43388426) is 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid?
The InChIKey is ISZQAXBTMSJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S2/c16-11(17)7-3-1-2-4-8(7)21-9-10(15(18)19)14-5-6-20-12(14)13-9/h1-6H,(H,16,17).
What are the key properties of 2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid?
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid has a molecular weight of 321.34 g/mol, XLogP of 3.15, 4 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)sulfanylbenzoic acid is sourced from PubChem (CID 43388426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).