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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Related Compounds

(6S)-3-formyl-7-[[2-(4-hydroxyanilino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18598151
N-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
CID 54368837
(2S)-N-[(6R,7R)-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 57060080
(6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70518411
(6S)-3-(methoxymethyl)-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828793
3-(acetyloxymethyl)-7-[[2-[4-(chloromethyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154004387
(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828804
(6S)-7-[[2-[(6-hydroxy-1-benzothiophen-3-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828874
N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88725845
azane;2-(4-hydroxyanilino)acetic acid
CID 70465187
N-cyclopropyl-2-(thiophen-3-ylamino)acetamide
CID 66350850
(2S)-3-cyclohexyl-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
CID 15547228

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).