(4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18ClN5O6S — CID 88771277

IUPAC(4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C[C@H](C)C[C@@H]12)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C17H18ClN5O6S/c1-7-3-9-13(15(26)23(9)10(4-7)16(27)28)21-14(25)12(22-29-2)8-6-30-17(19-8)20-11(24)5-18/h4,6-7,9,13H,3,5H2,1-2H3,(H,21,25)(H,27,28)(H,19,20,24)/t7-,9+,13-/m1/s1
InChIKeyNCIQOIOKVXRRPG-BZTNIEFMSA-N
MW455.88 g/mol
LogP0.37
Rot. Bonds7

About (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88771277) has the molecular formula C17H18ClN5O6S and a molecular weight of 455.88 g/mol. Its IUPAC name is (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88771277
Molecular FormulaC17H18ClN5O6S
Molecular Weight455.88 g/mol
Exact Mass455.07
IUPAC Name(4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C[C@H](C)C[C@@H]12)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C17H18ClN5O6S/c1-7-3-9-13(15(26)23(9)10(4-7)16(27)28)21-14(25)12(22-29-2)8-6-30-17(19-8)20-11(24)5-18/h4,6-7,9,13H,3,5H2,1-2H3,(H,21,25)(H,27,28)(H,19,20,24)/t7-,9+,13-/m1/s1
InChIKeyNCIQOIOKVXRRPG-BZTNIEFMSA-N
XLogP0.37
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-[(2R,3S)-2-hydroxy-1-methyl-4-oxoazetidin-3-yl]-2-methoxyiminoacetamide
CID 173420867
(4R,6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57300066
(6R)-7-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713958
(6R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12784203
sodium (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonate
CID 173396583
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(2-fluoro-4-oxoazetidin-3-yl)-2-methoxyiminoacetamide
CID 54441655
(6R,7R)-7-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13457838
(2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 56991863
methyl 2-[(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidin-2-yl]acetate
CID 54348552
(6S)-7-[[2-methoxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263164
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2S,3S)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidin-3-yl]acetamide
CID 13341829
(2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88629207

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88771277) is (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C[C@H](C)C[C@@H]12)c1csc(NC(=O)CCl)n1.
What is the InChIKey of (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NCIQOIOKVXRRPG-BZTNIEFMSA-N. The full InChI is InChI=1S/C17H18ClN5O6S/c1-7-3-9-13(15(26)23(9)10(4-7)16(27)28)21-14(25)12(22-29-2)8-6-30-17(19-8)20-11(24)5-18/h4,6-7,9,13H,3,5H2,1-2H3,(H,21,25)(H,27,28)(H,19,20,24)/t7-,9+,13-/m1/s1.
What are the key properties of (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 455.88 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88771277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).