(2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride

C18H25ClN6O5S — CID 70455695

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
SMILESCC1(C)S[C@@H]2[C@H](/N=C/N3CCC(Cn4ccnc4[N+](=O)[O-])CC3)C(=O)N2[C@H]1C(=O)O.Cl
InChIInChI=1S/C18H24N6O5S.ClH/c1-18(2)13(16(26)27)23-14(25)12(15(23)30-18)20-10-21-6-3-11(4-7-21)9-22-8-5-19-17(22)24(28)29;/h5,8,10-13,15H,3-4,6-7,9H2,1-2H3,(H,26,27);1H/b20-10+;/t12-,13+,15-;/m1./s1
InChIKeyMYJFMLUUACCWTI-UACJKUSVSA-N
MW472.96 g/mol
LogP1.47
Rot. Bonds6

About (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride

(2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride (PubChem CID 70455695) has the molecular formula C18H25ClN6O5S and a molecular weight of 472.96 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
PubChem CID70455695
Molecular FormulaC18H25ClN6O5S
Molecular Weight472.96 g/mol
Exact Mass472.13
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
SMILESCC1(C)S[C@@H]2[C@H](/N=C/N3CCC(Cn4ccnc4[N+](=O)[O-])CC3)C(=O)N2[C@H]1C(=O)O.Cl
InChIInChI=1S/C18H24N6O5S.ClH/c1-18(2)13(16(26)27)23-14(25)12(15(23)30-18)20-10-21-6-3-11(4-7-21)9-22-8-5-19-17(22)24(28)29;/h5,8,10-13,15H,3-4,6-7,9H2,1-2H3,(H,26,27);1H/b20-10+;/t12-,13+,15-;/m1./s1
InChIKeyMYJFMLUUACCWTI-UACJKUSVSA-N
XLogP1.47
TPSA134.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride (CID 70455695) is (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride is CC1(C)S[C@@H]2[C@H](/N=C/N3CCC(Cn4ccnc4[N+](=O)[O-])CC3)C(=O)N2[C@H]1C(=O)O.Cl.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The InChIKey is MYJFMLUUACCWTI-UACJKUSVSA-N. The full InChI is InChI=1S/C18H24N6O5S.ClH/c1-18(2)13(16(26)27)23-14(25)12(15(23)30-18)20-10-21-6-3-11(4-7-21)9-22-8-5-19-17(22)24(28)29;/h5,8,10-13,15H,3-4,6-7,9H2,1-2H3,(H,26,27);1H/b20-10+;/t12-,13+,15-;/m1./s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
(2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride has a molecular weight of 472.96 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[[4-[(2-nitroimidazol-1-yl)methyl]piperidin-1-yl]methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70455695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).