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

C17H16N6O3S3 — CID 173386760

IUPAC2-(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
SMILESCON=C(C(=O)NC1C(=O)N2C=C(C=Cc3cscn3)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C17H16N6O3S3/c1-26-22-12(11-7-29-17(18)20-11)14(24)21-13-15(25)23-4-9(5-28-16(13)23)2-3-10-6-27-8-19-10/h2-4,6-8,13,16H,5H2,1H3,(H2,18,20)(H,21,24)/t13?,16-/m1/s1
InChIKeyWPRGLFRDPFDRTE-FQNRMIAFSA-N
MW448.56 g/mol
LogP1.53
Rot. Bonds6

About 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

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 (PubChem CID 173386760) has the molecular formula C17H16N6O3S3 and a molecular weight of 448.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID173386760
Molecular FormulaC17H16N6O3S3
Molecular Weight448.56 g/mol
Exact Mass448.04
IUPAC Name2-(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
SMILESCON=C(C(=O)NC1C(=O)N2C=C(C=Cc3cscn3)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C17H16N6O3S3/c1-26-22-12(11-7-29-17(18)20-11)14(24)21-13-15(25)23-4-9(5-28-16(13)23)2-3-10-6-27-8-19-10/h2-4,6-8,13,16H,5H2,1H3,(H2,18,20)(H,21,24)/t13?,16-/m1/s1
InChIKeyWPRGLFRDPFDRTE-FQNRMIAFSA-N
XLogP1.53
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.53
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

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
sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-(1,3-thiazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139920903
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
(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
(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
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-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 88598768
(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
(7R)-7-[[2-(2-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 123570208
(6R)-7-[[2-(2-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;hydrochloride
CID 131713147
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON=C(C(=O)NC1C(=O)N2C=C(C=Cc3cscn3)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of 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?
The InChIKey is WPRGLFRDPFDRTE-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H16N6O3S3/c1-26-22-12(11-7-29-17(18)20-11)14(24)21-13-15(25)23-4-9(5-28-16(13)23)2-3-10-6-27-8-19-10/h2-4,6-8,13,16H,5H2,1H3,(H2,18,20)(H,21,24)/t13?,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.56 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173386760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).