3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one

C12H10N3O3S2+ — CID 53294309

IUPAC3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(=S)[nH]2)cc1
InChIInChI=1S/C12H9N3O3S2/c1-17-8-4-2-7(3-5-8)15-10(11(16)18-14-15)9-6-20-12(19)13-9/h2-6H,1H3,(H-,13,14,16,19)/p+1
InChIKeyXVLXVRSWZJDHAO-UHFFFAOYSA-O
MW308.36 g/mol
LogP2.04
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one

3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53294309) has the molecular formula C12H10N3O3S2+ and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one
PubChem CID53294309
Molecular FormulaC12H10N3O3S2+
Molecular Weight308.36 g/mol
Exact Mass308.02
IUPAC Name3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(=S)[nH]2)cc1
InChIInChI=1S/C12H9N3O3S2/c1-17-8-4-2-7(3-5-8)15-10(11(16)18-14-15)9-6-20-12(19)13-9/h2-6H,1H3,(H-,13,14,16,19)/p+1
InChIKeyXVLXVRSWZJDHAO-UHFFFAOYSA-O
XLogP2.04
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one (CID 53294309) is 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(=S)[nH]2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is XVLXVRSWZJDHAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9N3O3S2/c1-17-8-4-2-7(3-5-8)15-10(11(16)18-14-15)9-6-20-12(19)13-9/h2-6H,1H3,(H-,13,14,16,19)/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one?
3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 308.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53294309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).