(2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride

C16H25Cl2N3O3S — CID 70588785

IUPAC(2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
SMILESCC1(C)S[C@@H]2C(/N=C/N3CCCCCC3)C(=O)N2[C@@]1(CCl)C(=O)O.Cl
InChIInChI=1S/C16H24ClN3O3S.ClH/c1-15(2)16(9-17,14(22)23)20-12(21)11(13(20)24-15)18-10-19-7-5-3-4-6-8-19;/h10-11,13H,3-9H2,1-2H3,(H,22,23);1H/b18-10+;/t11?,13-,16+;/m1./s1
InChIKeyJEOTVVMPCJAGIG-KKTSDJJESA-N
MW410.37 g/mol
LogP2.44
Rot. Bonds4

About (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride

(2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride (PubChem CID 70588785) has the molecular formula C16H25Cl2N3O3S and a molecular weight of 410.37 g/mol. Its IUPAC name is (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
PubChem CID70588785
Molecular FormulaC16H25Cl2N3O3S
Molecular Weight410.37 g/mol
Exact Mass409.10
IUPAC Name(2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
SMILESCC1(C)S[C@@H]2C(/N=C/N3CCCCCC3)C(=O)N2[C@@]1(CCl)C(=O)O.Cl
InChIInChI=1S/C16H24ClN3O3S.ClH/c1-15(2)16(9-17,14(22)23)20-12(21)11(13(20)24-15)18-10-19-7-5-3-4-6-8-19;/h10-11,13H,3-9H2,1-2H3,(H,22,23);1H/b18-10+;/t11?,13-,16+;/m1./s1
InChIKeyJEOTVVMPCJAGIG-KKTSDJJESA-N
XLogP2.44
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride (CID 70588785) is (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride is CC1(C)S[C@@H]2C(/N=C/N3CCCCCC3)C(=O)N2[C@@]1(CCl)C(=O)O.Cl.
What is the InChIKey of (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The InChIKey is JEOTVVMPCJAGIG-KKTSDJJESA-N. The full InChI is InChI=1S/C16H24ClN3O3S.ClH/c1-15(2)16(9-17,14(22)23)20-12(21)11(13(20)24-15)18-10-19-7-5-3-4-6-8-19;/h10-11,13H,3-9H2,1-2H3,(H,22,23);1H/b18-10+;/t11?,13-,16+;/m1./s1.
What are the key properties of (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
(2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride has a molecular weight of 410.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-(azepan-1-ylmethylideneamino)-2-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70588785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).