5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid

C15H17N3O4S2 — CID 146411748

IUPAC5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)O
InChIInChI=1S/C15H17N3O4S2/c1-8-12(9-5-6-10(22-4)11(7-9)24(20)21)18-14(16-8)23-13(17-18)15(2,3)19/h5-7,19H,1-4H3,(H,20,21)
InChIKeyWHVZLEKCVVIZQQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.58
Rot. Bonds4

About 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid

5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid (PubChem CID 146411748) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid.

Molecular Properties

Compound Name5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid
PubChem CID146411748
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)O
InChIInChI=1S/C15H17N3O4S2/c1-8-12(9-5-6-10(22-4)11(7-9)24(20)21)18-14(16-8)23-13(17-18)15(2,3)19/h5-7,19H,1-4H3,(H,20,21)
InChIKeyWHVZLEKCVVIZQQ-UHFFFAOYSA-N
XLogP2.58
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid?
The IUPAC name of 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid (CID 146411748) is 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid.
What is the SMILES notation for 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid?
The canonical SMILES for 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid is COc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)O.
What is the InChIKey of 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid?
The InChIKey is WHVZLEKCVVIZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-8-12(9-5-6-10(22-4)11(7-9)24(20)21)18-14(16-8)23-13(17-18)15(2,3)19/h5-7,19H,1-4H3,(H,20,21).
What are the key properties of 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid?
5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid has a molecular weight of 367.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxybenzenesulfinic acid is sourced from PubChem (CID 146411748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).