S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate

C16H12N2O4S — CID 9067429

IUPACS-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate
SMILESCOc1cccc(-c2nnc(SC(=O)c3ccccc3O)o2)c1
InChIInChI=1S/C16H12N2O4S/c1-21-11-6-4-5-10(9-11)14-17-18-16(22-14)23-15(20)12-7-2-3-8-13(12)19/h2-9,19H,1H3
InChIKeyQQDXTLSEQRWIKT-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.38
Rot. Bonds4

About S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate

S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate (PubChem CID 9067429) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate.

Molecular Properties

Compound NameS-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate
PubChem CID9067429
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC NameS-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate
SMILESCOc1cccc(-c2nnc(SC(=O)c3ccccc3O)o2)c1
InChIInChI=1S/C16H12N2O4S/c1-21-11-6-4-5-10(9-11)14-17-18-16(22-14)23-15(20)12-7-2-3-8-13(12)19/h2-9,19H,1H3
InChIKeyQQDXTLSEQRWIKT-UHFFFAOYSA-N
XLogP3.38
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861528
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
propan-2-yl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 861527
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-methylsulfonylbenzamide
CID 43981074
S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate
CID 9067351
2,5-dimethoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16848805
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 9458630
N-(2-methoxyphenyl)-3-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3920482
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3904929
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 866855
2-(4-chlorophenyl)sulfanyl-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 7254642
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,5-dimethylbenzamide
CID 4064257

Frequently Asked Questions

What is the IUPAC name of S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate?
The IUPAC name of S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate (CID 9067429) is S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate.
What is the SMILES notation for S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate?
The canonical SMILES for S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate is COc1cccc(-c2nnc(SC(=O)c3ccccc3O)o2)c1.
What is the InChIKey of S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate?
The InChIKey is QQDXTLSEQRWIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-21-11-6-4-5-10(9-11)14-17-18-16(22-14)23-15(20)12-7-2-3-8-13(12)19/h2-9,19H,1H3.
What are the key properties of S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate?
S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate has a molecular weight of 328.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-hydroxybenzenecarbothioate is sourced from PubChem (CID 9067429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).