(6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H22N4O6S3 — CID 90677646

IUPAC(6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(C)/N=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1
InChIInChI=1S/C22H22N4O6S3/c1-13-5-7-16(8-6-13)35(31,32)25(2)23-11-14-12-34-21-18(20(28)26(21)19(14)22(29)30)24-17(27)10-15-4-3-9-33-15/h3-9,11,18,21H,10,12H2,1-2H3,(H,24,27)(H,29,30)/b23-11+/t18-,21-/m1/s1
InChIKeyMILVJZCDTCIDSI-WEBAALOPSA-N
MW534.64 g/mol
LogP1.64
Rot. Bonds8

About (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90677646) has the molecular formula C22H22N4O6S3 and a molecular weight of 534.64 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90677646
Molecular FormulaC22H22N4O6S3
Molecular Weight534.64 g/mol
Exact Mass534.07
IUPAC Name(6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(C)/N=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1
InChIInChI=1S/C22H22N4O6S3/c1-13-5-7-16(8-6-13)35(31,32)25(2)23-11-14-12-34-21-18(20(28)26(21)19(14)22(29)30)24-17(27)10-15-4-3-9-33-15/h3-9,11,18,21H,10,12H2,1-2H3,(H,24,27)(H,29,30)/b23-11+/t18-,21-/m1/s1
InChIKeyMILVJZCDTCIDSI-WEBAALOPSA-N
XLogP1.64
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820703
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6S)-3-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70617438
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892
(6R)-3-methylsulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88662971
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6R)-3-acetamido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414223
benzhydryl (6R)-3-(4-methylphenyl)sulfonyloxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88815852
sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70638945

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90677646) is (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(S(=O)(=O)N(C)/N=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1.
What is the InChIKey of (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MILVJZCDTCIDSI-WEBAALOPSA-N. The full InChI is InChI=1S/C22H22N4O6S3/c1-13-5-7-16(8-6-13)35(31,32)25(2)23-11-14-12-34-21-18(20(28)26(21)19(14)22(29)30)24-17(27)10-15-4-3-9-33-15/h3-9,11,18,21H,10,12H2,1-2H3,(H,24,27)(H,29,30)/b23-11+/t18-,21-/m1/s1.
What are the key properties of (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 534.64 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[(E)-[methyl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90677646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).