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

C18H21N5O5S2 — CID 173423290

IUPAC3-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
SMILESCON=C(C(=O)NC1C(=O)N2C=C(C(=O)OCC=C(C)C)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C18H21N5O5S2/c1-9(2)4-5-28-17(26)10-6-23-15(25)13(16(23)29-7-10)21-14(24)12(22-27-3)11-8-30-18(19)20-11/h4,6,8,13,16H,5,7H2,1-3H3,(H2,19,20)(H,21,24)/t13?,16-/m1/s1
InChIKeyLWPDAQYCIPPNDD-FQNRMIAFSA-N
MW451.53 g/mol
LogP0.87
Rot. Bonds7

About 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

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 (PubChem CID 173423290) has the molecular formula C18H21N5O5S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID173423290
Molecular FormulaC18H21N5O5S2
Molecular Weight451.53 g/mol
Exact Mass451.10
IUPAC Name3-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
SMILESCON=C(C(=O)NC1C(=O)N2C=C(C(=O)OCC=C(C)C)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C18H21N5O5S2/c1-9(2)4-5-28-17(26)10-6-23-15(25)13(16(23)29-7-10)21-14(24)12(22-27-3)11-8-30-18(19)20-11/h4,6,8,13,16H,5,7H2,1-3H3,(H2,19,20)(H,21,24)/t13?,16-/m1/s1
InChIKeyLWPDAQYCIPPNDD-FQNRMIAFSA-N
XLogP0.87
TPSA136.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
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)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173416227
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6S,7R)-8-oxo-3-(2-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
CID 54319917
2-[(Z)-[2-[[(6S)-3-(aminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 88601749
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 173438271
sodium;(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;hydride
CID 173075033
(6S,7R)-3-[(Z)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-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 88669830
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87875918
(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88663121
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[(dimethylamino)methyl]-2-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
CID 89337687

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON=C(C(=O)NC1C(=O)N2C=C(C(=O)OCC=C(C)C)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of 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?
The InChIKey is LWPDAQYCIPPNDD-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H21N5O5S2/c1-9(2)4-5-28-17(26)10-6-23-15(25)13(16(23)29-7-10)21-14(24)12(22-27-3)11-8-30-18(19)20-11/h4,6,8,13,16H,5,7H2,1-3H3,(H2,19,20)(H,21,24)/t13?,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 451.53 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173423290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).