[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate

C19H23N5O5S2 — CID 88672502

IUPAC[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate
SMILESC=CC1=CN2C(=O)C(COC(=O)C(C)C)(NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1
InChIInChI=1S/C19H23N5O5S2/c1-5-11-6-24-16(27)19(17(24)30-7-11,9-29-15(26)10(2)3)22-14(25)13(23-28-4)12-8-31-18(20)21-12/h5-6,8,10,17H,1,7,9H2,2-4H3,(H2,20,21)(H,22,25)/t17-,19?/m0/s1
InChIKeyRDRYNCFOXMHHTF-KKFHFHRHSA-N
MW465.56 g/mol
LogP1.12
Rot. Bonds8

About [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate

[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate (PubChem CID 88672502) has the molecular formula C19H23N5O5S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate
PubChem CID88672502
Molecular FormulaC19H23N5O5S2
Molecular Weight465.56 g/mol
Exact Mass465.11
IUPAC Name[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate
SMILESC=CC1=CN2C(=O)C(COC(=O)C(C)C)(NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1
InChIInChI=1S/C19H23N5O5S2/c1-5-11-6-24-16(27)19(17(24)30-7-11,9-29-15(26)10(2)3)22-14(25)13(23-28-4)12-8-31-18(20)21-12/h5-6,8,10,17H,1,7,9H2,2-4H3,(H2,20,21)(H,22,25)/t17-,19?/m0/s1
InChIKeyRDRYNCFOXMHHTF-KKFHFHRHSA-N
XLogP1.12
TPSA136.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 88671726
[(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate
CID 88615466
2-methylpropanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173439361
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6R)-8-oxo-3-[2-(1,3-thiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
CID 173386760
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S)-8-oxo-3-[2-(1,3-thiazol-2-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
CID 88598905
(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
3-methylbut-2-enyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 173423290
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54352935
(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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-phenacyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88700880
(4-methoxy-4-oxobut-2-enyl) (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
CID 173422979
(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

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate?
The IUPAC name of [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate (CID 88672502) is [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate is C=CC1=CN2C(=O)C(COC(=O)C(C)C)(NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1.
What is the InChIKey of [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate?
The InChIKey is RDRYNCFOXMHHTF-KKFHFHRHSA-N. The full InChI is InChI=1S/C19H23N5O5S2/c1-5-11-6-24-16(27)19(17(24)30-7-11,9-29-15(26)10(2)3)22-14(25)13(23-28-4)12-8-31-18(20)21-12/h5-6,8,10,17H,1,7,9H2,2-4H3,(H2,20,21)(H,22,25)/t17-,19?/m0/s1.
What are the key properties of [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate?
[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate has a molecular weight of 465.56 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 88672502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).