(6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16ClN3O8S — CID 22828733

IUPAC(6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCC(=O)OC)C(=O)CCl)[C@@H]2SC1
InChIInChI=1S/C16H16ClN3O8S/c1-3-7-6-29-15-11(14(24)20(15)12(7)16(25)26)18-13(23)10(8(21)4-17)19-28-5-9(22)27-2/h3,11,15H,1,4-6H2,2H3,(H,18,23)(H,25,26)/b19-10-/t11?,15-/m0/s1
InChIKeySSVFRBMVSGQXLR-UAMULSFHSA-N
MW445.84 g/mol
LogP-0.74
Rot. Bonds9

About (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22828733) has the molecular formula C16H16ClN3O8S and a molecular weight of 445.84 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22828733
Molecular FormulaC16H16ClN3O8S
Molecular Weight445.84 g/mol
Exact Mass445.03
IUPAC Name(6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCC(=O)OC)C(=O)CCl)[C@@H]2SC1
InChIInChI=1S/C16H16ClN3O8S/c1-3-7-6-29-15-11(14(24)20(15)12(7)16(25)26)18-13(23)10(8(21)4-17)19-28-5-9(22)27-2/h3,11,15H,1,4-6H2,2H3,(H,18,23)(H,25,26)/b19-10-/t11?,15-/m0/s1
InChIKeySSVFRBMVSGQXLR-UAMULSFHSA-N
XLogP-0.74
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57057589
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87541107
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine
CID 87541106
(6R)-7-[[2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131714211
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10938930
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-(2-chloroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54339645
benzhydryl (6R)-7-[[4-bromo-3-oxo-2-(2-oxo-2-phenylmethoxyethoxy)iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713331
benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713160
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87648419
(6R,7R)-7-[[(2Z)-2-(2-(15N)azanyl-(213C,315N)1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 71314608
(6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154413387
(6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88763891

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22828733) is (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCC(=O)OC)C(=O)CCl)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SSVFRBMVSGQXLR-UAMULSFHSA-N. The full InChI is InChI=1S/C16H16ClN3O8S/c1-3-7-6-29-15-11(14(24)20(15)12(7)16(25)26)18-13(23)10(8(21)4-17)19-28-5-9(22)27-2/h3,11,15H,1,4-6H2,2H3,(H,18,23)(H,25,26)/b19-10-/t11?,15-/m0/s1.
What are the key properties of (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 445.84 g/mol, XLogP of -0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[(2Z)-4-chloro-2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22828733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).