(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate

C15H15NO3S2 — CID 33084402

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCc1cc(COC(=O)c2ccc(C3SCCS3)cc2)on1
InChIInChI=1S/C15H15NO3S2/c1-10-8-13(19-16-10)9-18-14(17)11-2-4-12(5-3-11)15-20-6-7-21-15/h2-5,8,15H,6-7,9H2,1H3
InChIKeyHQRDSHHSUCLNIX-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.82
Rot. Bonds4

About (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate

(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 33084402) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID33084402
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCc1cc(COC(=O)c2ccc(C3SCCS3)cc2)on1
InChIInChI=1S/C15H15NO3S2/c1-10-8-13(19-16-10)9-18-14(17)11-2-4-12(5-3-11)15-20-6-7-21-15/h2-5,8,15H,6-7,9H2,1H3
InChIKeyHQRDSHHSUCLNIX-UHFFFAOYSA-N
XLogP3.82
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 7744319
(3-methyl-1,2-oxazol-5-yl)methyl 4-acetamidobenzoate
CID 18098473
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8879863
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100306
(3-methyl-1,2-oxazol-5-yl)methyl 3-hydroxy-4-methylbenzoate
CID 18123565
(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate
CID 31801590
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dimethoxybenzoate
CID 18099550
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8851267
(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 9095580
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595642
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 32877640
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744480

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate (CID 33084402) is (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate is Cc1cc(COC(=O)c2ccc(C3SCCS3)cc2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is HQRDSHHSUCLNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-10-8-13(19-16-10)9-18-14(17)11-2-4-12(5-3-11)15-20-6-7-21-15/h2-5,8,15H,6-7,9H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 321.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 33084402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).