2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid

C16H17N3O3S — CID 39197754

IUPAC2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid
SMILESCc1cccc(OCCCc2nn3cc(CC(=O)O)nc3s2)c1
InChIInChI=1S/C16H17N3O3S/c1-11-4-2-5-13(8-11)22-7-3-6-14-18-19-10-12(9-15(20)21)17-16(19)23-14/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,20,21)
InChIKeyCSXRSNRMOXCIRU-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.74
Rot. Bonds7

About 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid

2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid (PubChem CID 39197754) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid
PubChem CID39197754
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid
SMILESCc1cccc(OCCCc2nn3cc(CC(=O)O)nc3s2)c1
InChIInChI=1S/C16H17N3O3S/c1-11-4-2-5-13(8-11)22-7-3-6-14-18-19-10-12(9-15(20)21)17-16(19)23-14/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,20,21)
InChIKeyCSXRSNRMOXCIRU-UHFFFAOYSA-N
XLogP2.74
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904
4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40723170
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
2-[ethyl-[4-(3-methylphenoxy)butanoyl]amino]acetic acid
CID 61022486
4-chloro-1-[(3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618777
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126
3-methyl-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319770
2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid
CID 21333656

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid (CID 39197754) is 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid is Cc1cccc(OCCCc2nn3cc(CC(=O)O)nc3s2)c1.
What is the InChIKey of 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid?
The InChIKey is CSXRSNRMOXCIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11-4-2-5-13(8-11)22-7-3-6-14-18-19-10-12(9-15(20)21)17-16(19)23-14/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,20,21).
What are the key properties of 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid?
2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid has a molecular weight of 331.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-methylphenoxy)propyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]acetic acid is sourced from PubChem (CID 39197754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).