[(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

C18H18N2O4S — CID 95931876

IUPAC[(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESCCc1ccc([C@@H]2COCCN2C(=O)c2ccc3[nH]c(=S)oc3c2)o1
InChIInChI=1S/C18H18N2O4S/c1-2-12-4-6-15(23-12)14-10-22-8-7-20(14)17(21)11-3-5-13-16(9-11)24-18(25)19-13/h3-6,9,14H,2,7-8,10H2,1H3,(H,19,25)/t14-/m0/s1
InChIKeyBXSYPVQNNKRFBD-AWEZNQCLSA-N
MW358.42 g/mol
LogP3.86
Rot. Bonds3

About [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

[(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 95931876) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID95931876
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESCCc1ccc([C@@H]2COCCN2C(=O)c2ccc3[nH]c(=S)oc3c2)o1
InChIInChI=1S/C18H18N2O4S/c1-2-12-4-6-15(23-12)14-10-22-8-7-20(14)17(21)11-3-5-13-16(9-11)24-18(25)19-13/h3-6,9,14H,2,7-8,10H2,1H3,(H,19,25)/t14-/m0/s1
InChIKeyBXSYPVQNNKRFBD-AWEZNQCLSA-N
XLogP3.86
TPSA71.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 95931876) is [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is CCc1ccc([C@@H]2COCCN2C(=O)c2ccc3[nH]c(=S)oc3c2)o1.
What is the InChIKey of [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is BXSYPVQNNKRFBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-12-4-6-15(23-12)14-10-22-8-7-20(14)17(21)11-3-5-13-16(9-11)24-18(25)19-13/h3-6,9,14H,2,7-8,10H2,1H3,(H,19,25)/t14-/m0/s1.
What are the key properties of [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
[(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 358.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 95931876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).