[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C20H19NO5S2 — CID 27990157

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C20H19NO5S2/c1-24-17-12-13(19-27-10-11-28-19)6-7-16(17)25-18(22)8-9-21-14-4-2-3-5-15(14)26-20(21)23/h2-7,12,19H,8-11H2,1H3
InChIKeyHAIXCGGOURCSPC-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.08
Rot. Bonds6

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 27990157) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID27990157
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C20H19NO5S2/c1-24-17-12-13(19-27-10-11-28-19)6-7-16(17)25-18(22)8-9-21-14-4-2-3-5-15(14)26-20(21)23/h2-7,12,19H,8-11H2,1H3
InChIKeyHAIXCGGOURCSPC-UHFFFAOYSA-N
XLogP4.08
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 32998121
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 37005499
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823370
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 32755093
N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7580962
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726210
(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27845460
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 51201343
[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 94870958
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55379956

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 27990157) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is COc1cc(C2SCCS2)ccc1OC(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is HAIXCGGOURCSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-24-17-12-13(19-27-10-11-28-19)6-7-16(17)25-18(22)8-9-21-14-4-2-3-5-15(14)26-20(21)23/h2-7,12,19H,8-11H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 417.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 27990157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).