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

C18H14N3O3S+ — CID 10315929

IUPAC3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H13N3O3S/c1-23-14-9-7-13(8-10-14)21-16(18(22)24-20-21)15-11-25-17(19-15)12-5-3-2-4-6-12/h2-11H,1H3/p+1
InChIKeyUMDSPBHZISJBQN-UHFFFAOYSA-O
MW352.40 g/mol
LogP3.04
Rot. Bonds4

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

3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one (PubChem CID 10315929) has the molecular formula C18H14N3O3S+ and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one
PubChem CID10315929
Molecular FormulaC18H14N3O3S+
Molecular Weight352.40 g/mol
Exact Mass352.08
IUPAC Name3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H13N3O3S/c1-23-14-9-7-13(8-10-14)21-16(18(22)24-20-21)15-11-25-17(19-15)12-5-3-2-4-6-12/h2-11H,1H3/p+1
InChIKeyUMDSPBHZISJBQN-UHFFFAOYSA-O
XLogP3.04
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one
CID 53294309
2-(4-methoxyphenyl)-4-phenyl-1,3-thiazole;hydrobromide
CID 171114672
4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 10917306
7-methoxy-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one
CID 4282806
4-(aminomethyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53274061
4-(6-imino-4-methoxycyclohexa-1,3-dien-1-yl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 24846378
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]aniline
CID 61268827
3-(4-methoxyphenyl)-4-(phenothiazine-10-carbonyl)-2H-oxadiazol-3-ium-5-one
CID 53290104
4-methoxy-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 1203751
2-(4-methoxyphenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 2978424
4-methoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 54774003
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CID 2455762

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one (CID 10315929) is 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2-c2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is UMDSPBHZISJBQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13N3O3S/c1-23-14-9-7-13(8-10-14)21-16(18(22)24-20-21)15-11-25-17(19-15)12-5-3-2-4-6-12/h2-11H,1H3/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one?
3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 352.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazol-4-yl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10315929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).