2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide

C14H17N3O3S — CID 22809383

IUPAC2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide
SMILESO=C(CNc1ccc(O)cc1)NC1C(=O)N2CCCS[C@@H]12
InChIInChI=1S/C14H17N3O3S/c18-10-4-2-9(3-5-10)15-8-11(19)16-12-13(20)17-6-1-7-21-14(12)17/h2-5,12,14-15,18H,1,6-8H2,(H,16,19)/t12?,14-/m0/s1
InChIKeyCMTHMAZAFBJLID-PYMCNQPYSA-N
MW307.38 g/mol
LogP0.59
Rot. Bonds4

About 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide

2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide (PubChem CID 22809383) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide
PubChem CID22809383
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide
SMILESO=C(CNc1ccc(O)cc1)NC1C(=O)N2CCCS[C@@H]12
InChIInChI=1S/C14H17N3O3S/c18-10-4-2-9(3-5-10)15-8-11(19)16-12-13(20)17-6-1-7-21-14(12)17/h2-5,12,14-15,18H,1,6-8H2,(H,16,19)/t12?,14-/m0/s1
InChIKeyCMTHMAZAFBJLID-PYMCNQPYSA-N
XLogP0.59
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide?
The IUPAC name of 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide (CID 22809383) is 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide.
What is the SMILES notation for 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide?
The canonical SMILES for 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide is O=C(CNc1ccc(O)cc1)NC1C(=O)N2CCCS[C@@H]12.
What is the InChIKey of 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide?
The InChIKey is CMTHMAZAFBJLID-PYMCNQPYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-10-4-2-9(3-5-10)15-8-11(19)16-12-13(20)17-6-1-7-21-14(12)17/h2-5,12,14-15,18H,1,6-8H2,(H,16,19)/t12?,14-/m0/s1.
What are the key properties of 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide?
2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide has a molecular weight of 307.38 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyanilino)-N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]acetamide is sourced from PubChem (CID 22809383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).