2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H20N4O7S2 — CID 142240310

IUPAC2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C(C)C2SC1.CC(=O)/C(=N\OCC(=O)O)c1csc(N)n1
InChIInChI=1S/C10H11NO3S.C8H9N3O4S/c1-3-6-4-15-9-5(2)8(12)11(9)7(6)10(13)14;1-4(12)7(11-15-2-6(13)14)5-3-16-8(9)10-5/h3,5,9H,1,4H2,2H3,(H,13,14);3H,2H2,1H3,(H2,9,10)(H,13,14)/b;11-7+
InChIKeyPKADLCHDKBULIQ-HXMQEFCASA-N
MW468.51 g/mol
LogP1.18
Rot. Bonds7

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 142240310) has the molecular formula C18H20N4O7S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID142240310
Molecular FormulaC18H20N4O7S2
Molecular Weight468.51 g/mol
Exact Mass468.08
IUPAC Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C(C)C2SC1.CC(=O)/C(=N\OCC(=O)O)c1csc(N)n1
InChIInChI=1S/C10H11NO3S.C8H9N3O4S/c1-3-6-4-15-9-5(2)8(12)11(9)7(6)10(13)14;1-4(12)7(11-15-2-6(13)14)5-3-16-8(9)10-5/h3,5,9H,1,4H2,2H3,(H,13,14);3H,2H2,1H3,(H2,9,10)(H,13,14)/b;11-7+
InChIKeyPKADLCHDKBULIQ-HXMQEFCASA-N
XLogP1.18
TPSA172.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-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

(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,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]-nitrosoamino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175673620
(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)-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,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;2,4,6-trimethylbenzenesulfonic acid
CID 10168483
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139627201
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139595263
(7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90470007
(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
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-dimethylphosphorylethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59000533
(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
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 88603400

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 142240310) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-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(C)C2SC1.CC(=O)/C(=N\OCC(=O)O)c1csc(N)n1.
What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PKADLCHDKBULIQ-HXMQEFCASA-N. The full InChI is InChI=1S/C10H11NO3S.C8H9N3O4S/c1-3-6-4-15-9-5(2)8(12)11(9)7(6)10(13)14;1-4(12)7(11-15-2-6(13)14)5-3-16-8(9)10-5/h3,5,9H,1,4H2,2H3,(H,13,14);3H,2H2,1H3,(H2,9,10)(H,13,14)/b;11-7+.
What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxyacetic acid;3-ethenyl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 142240310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).