N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

C21H19NO7S — CID 40816162

IUPACN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C21H19NO7S/c23-18-12-30(26,27)11-17(18)22-20(24)10-28-14-6-7-15-16(13-4-2-1-3-5-13)9-21(25)29-19(15)8-14/h1-9,17-18,23H,10-12H2,(H,22,24)/t17-,18-/m1/s1
InChIKeyQYEJYNLGGVATQN-QZTJIDSGSA-N
MW429.45 g/mol
LogP1.11
Rot. Bonds5

About N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide

N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (PubChem CID 40816162) has the molecular formula C21H19NO7S and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
PubChem CID40816162
Molecular FormulaC21H19NO7S
Molecular Weight429.45 g/mol
Exact Mass429.09
IUPAC NameN-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C21H19NO7S/c23-18-12-30(26,27)11-17(18)22-20(24)10-28-14-6-7-15-16(13-4-2-1-3-5-13)9-21(25)29-19(15)8-14/h1-9,17-18,23H,10-12H2,(H,22,24)/t17-,18-/m1/s1
InChIKeyQYEJYNLGGVATQN-QZTJIDSGSA-N
XLogP1.11
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide (CID 40816162) is N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
The InChIKey is QYEJYNLGGVATQN-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H19NO7S/c23-18-12-30(26,27)11-17(18)22-20(24)10-28-14-6-7-15-16(13-4-2-1-3-5-13)9-21(25)29-19(15)8-14/h1-9,17-18,23H,10-12H2,(H,22,24)/t17-,18-/m1/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide?
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide has a molecular weight of 429.45 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide is sourced from PubChem (CID 40816162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).