(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate

C14H14N2O3S2 — CID 166176644

IUPAC(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2cn3ccsc3n2)cc1
InChIInChI=1S/C14H14N2O3S2/c1-2-9-21(17,18)19-12-5-3-11(4-6-12)13-10-16-7-8-20-14(16)15-13/h3-8,10H,2,9H2,1H3
InChIKeyDKSWMQSHDDOKRZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.18
Rot. Bonds5

About (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate

(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate (PubChem CID 166176644) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate.

Molecular Properties

Compound Name(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate
PubChem CID166176644
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2cn3ccsc3n2)cc1
InChIInChI=1S/C14H14N2O3S2/c1-2-9-21(17,18)19-12-5-3-11(4-6-12)13-10-16-7-8-20-14(16)15-13/h3-8,10H,2,9H2,1H3
InChIKeyDKSWMQSHDDOKRZ-UHFFFAOYSA-N
XLogP3.18
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-butoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 19224481
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)butanamide
CID 852131
6-[4-(2-methoxyethyl)phenyl]imidazo[2,1-b][1,3]thiazole
CID 115403295
1-bromo-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)methanesulfonamide
CID 83084144
2-amino-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-methylpentanamide;hydrochloride
CID 119677653
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-methoxybenzamide
CID 3651637
2-(4-ethylphenoxy)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)propanamide
CID 43936514
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2,5-dimethoxybenzenesulfonamide
CID 7488298
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetamide
CID 121038694
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-propan-2-yloxybenzamide
CID 4877617
1-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(4-methylphenyl)urea
CID 43936533
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 121031637

Frequently Asked Questions

What is the IUPAC name of (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate?
The IUPAC name of (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate (CID 166176644) is (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate.
What is the SMILES notation for (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate?
The canonical SMILES for (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2cn3ccsc3n2)cc1.
What is the InChIKey of (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate?
The InChIKey is DKSWMQSHDDOKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-2-9-21(17,18)19-12-5-3-11(4-6-12)13-10-16-7-8-20-14(16)15-13/h3-8,10H,2,9H2,1H3.
What are the key properties of (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate?
(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate has a molecular weight of 322.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl) propane-1-sulfonate is sourced from PubChem (CID 166176644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).