(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide

C15H19BrN2O5S — CID 173354784

IUPAC(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
SMILESBr.CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N=C3CCCC3)[C@@H]2SC1
InChIInChI=1S/C15H18N2O5S.BrH/c1-8(18)22-6-9-7-23-14-11(16-10-4-2-3-5-10)13(19)17(14)12(9)15(20)21;/h11,14H,2-7H2,1H3,(H,20,21);1H/t11?,14-;/m0./s1
InChIKeyNJWMNWYPHUXIDK-WKRKBMNRSA-N
MW419.30 g/mol
LogP1.76
Rot. Bonds4

About (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide

(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide (PubChem CID 173354784) has the molecular formula C15H19BrN2O5S and a molecular weight of 419.30 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
PubChem CID173354784
Molecular FormulaC15H19BrN2O5S
Molecular Weight419.30 g/mol
Exact Mass418.02
IUPAC Name(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
SMILESBr.CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N=C3CCCC3)[C@@H]2SC1
InChIInChI=1S/C15H18N2O5S.BrH/c1-8(18)22-6-9-7-23-14-11(16-10-4-2-3-5-10)13(19)17(14)12(9)15(20)21;/h11,14H,2-7H2,1H3,(H,20,21);1H/t11?,14-;/m0./s1
InChIKeyNJWMNWYPHUXIDK-WKRKBMNRSA-N
XLogP1.76
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
CID 173354791
(6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57103301
(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820417
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22788554
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22815179
(6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789591
(6R,7R)-3-(acetyloxymethyl)-7-carbamimidoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22826427
(6S,7R)-3-(acetyloxymethyl)-7-(cyclohexanecarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51426355
sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate
CID 101297717

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The IUPAC name of (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide (CID 173354784) is (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide.
What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide is Br.CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N=C3CCCC3)[C@@H]2SC1.
What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The InChIKey is NJWMNWYPHUXIDK-WKRKBMNRSA-N. The full InChI is InChI=1S/C15H18N2O5S.BrH/c1-8(18)22-6-9-7-23-14-11(16-10-4-2-3-5-10)13(19)17(14)12(9)15(20)21;/h11,14H,2-7H2,1H3,(H,20,21);1H/t11?,14-;/m0./s1.
What are the key properties of (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide has a molecular weight of 419.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide is sourced from PubChem (CID 173354784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).