(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H22N6O5S — CID 14544725

IUPAC(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccc(C)c(C)c3)CC[C@H]12)c1csc(N)n1
InChIInChI=1S/C21H22N6O5S/c1-10-6-7-26(8-11(10)2)14-5-4-13-16(19(29)27(13)17(14)20(30)31)24-18(28)15(25-32-3)12-9-33-21(22)23-12/h6-9,13,16H,4-5H2,1-3H3,(H3-,22,23,24,28,30,31)/b25-15-/t13-,16+/m1/s1
InChIKeyQIJCYZDPNHDONJ-ZYLYIYKGSA-N
MW470.51 g/mol
LogP-0.91
Rot. Bonds6

About (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14544725) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14544725
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccc(C)c(C)c3)CC[C@H]12)c1csc(N)n1
InChIInChI=1S/C21H22N6O5S/c1-10-6-7-26(8-11(10)2)14-5-4-13-16(19(29)27(13)17(14)20(30)31)24-18(28)15(25-32-3)12-9-33-21(22)23-12/h6-9,13,16H,4-5H2,1-3H3,(H3-,22,23,24,28,30,31)/b25-15-/t13-,16+/m1/s1
InChIKeyQIJCYZDPNHDONJ-ZYLYIYKGSA-N
XLogP-0.91
TPSA153.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13187142
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylthieno[3,2-d]pyrazol-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 46871395
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88647959
2-[[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45357536
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 177463349
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-hydroxy-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172943894
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3-methylimidazol-3-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10624452
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;sulfuric acid
CID 134822648
(6S,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;sulfuric acid
CID 86769131
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53395248
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 6917674
3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173326247

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14544725) is (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccc(C)c(C)c3)CC[C@H]12)c1csc(N)n1.
What is the InChIKey of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QIJCYZDPNHDONJ-ZYLYIYKGSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-10-6-7-26(8-11(10)2)14-5-4-13-16(19(29)27(13)17(14)20(30)31)24-18(28)15(25-32-3)12-9-33-21(22)23-12/h6-9,13,16H,4-5H2,1-3H3,(H3-,22,23,24,28,30,31)/b25-15-/t13-,16+/m1/s1.
What are the key properties of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 470.51 g/mol, XLogP of -0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3,4-dimethylpyridin-1-ium-1-yl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14544725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).