(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H18N4O4S — CID 88783030

IUPAC(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)/C(=N/N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H18N4O4S/c1-16(2)11(15(23)24)20-13(22)10(14(20)25-16)18-12(21)9(19-17)8-6-4-3-5-7-8/h3-7,10-11,14H,17H2,1-2H3,(H,18,21)(H,23,24)/b19-9+/t10?,11-,14+/m0/s1
InChIKeyPZMHDUJVXMIWRE-BZHGVMPSSA-N
MW362.41 g/mol
LogP-0.02
Rot. Bonds4

About (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88783030) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88783030
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)/C(=N/N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C16H18N4O4S/c1-16(2)11(15(23)24)20-13(22)10(14(20)25-16)18-12(21)9(19-17)8-6-4-3-5-7-8/h3-7,10-11,14H,17H2,1-2H3,(H,18,21)(H,23,24)/b19-9+/t10?,11-,14+/m0/s1
InChIKeyPZMHDUJVXMIWRE-BZHGVMPSSA-N
XLogP-0.02
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R,6R)-6-[[2-(2-chlorophenyl)-2-methoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 86732914
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627181
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6713928
(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6602300

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88783030) is (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2C(NC(=O)/C(=N/N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PZMHDUJVXMIWRE-BZHGVMPSSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-16(2)11(15(23)24)20-13(22)10(14(20)25-16)18-12(21)9(19-17)8-6-4-3-5-7-8/h3-7,10-11,14H,17H2,1-2H3,(H,18,21)(H,23,24)/b19-9+/t10?,11-,14+/m0/s1.
What are the key properties of (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88783030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).