(6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate

C23H21N7O5S2 — CID 14758292

IUPAC(6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c(N)cccc43)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C23H21N7O5S2/c1-35-28-16(14-10-37-23(25)26-14)19(31)27-17-20(32)30-18(22(33)34)11(9-36-21(17)30)8-29-7-3-4-12-13(24)5-2-6-15(12)29/h2-7,10,17,21,24H,8-9H2,1H3,(H4,25,26,27,31,33,34)/b28-16-/t17-,21-/m1/s1
InChIKeyVPKFMPNCNAPJDQ-VFYRPSQSSA-N
MW539.60 g/mol
LogP-0.80
Rot. Bonds7

About (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate

(6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate (PubChem CID 14758292) has the molecular formula C23H21N7O5S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate.

Molecular Properties

Compound Name(6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate
PubChem CID14758292
Molecular FormulaC23H21N7O5S2
Molecular Weight539.60 g/mol
Exact Mass539.10
IUPAC Name(6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate
SMILESCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c(N)cccc43)CS[C@H]12)c1csc(N)n1
InChIInChI=1S/C23H21N7O5S2/c1-35-28-16(14-10-37-23(25)26-14)19(31)27-17-20(32)30-18(22(33)34)11(9-36-21(17)30)8-29-7-3-4-12-13(24)5-2-6-15(12)29/h2-7,10,17,21,24H,8-9H2,1H3,(H4,25,26,27,31,33,34)/b28-16-/t17-,21-/m1/s1
InChIKeyVPKFMPNCNAPJDQ-VFYRPSQSSA-N
XLogP-0.80
TPSA179.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate with MolForge

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Related Compounds

Cefpirome Sulfate
CID 11954008
Cefpirome
CID 5479539
Cefquinome
CID 5464355
Biotum
CID 73415817
Cefquinome Sulfate
CID 9577261
Ceftazidime Sodium
CID 5488543
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12884137
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15672724
(6R,7R)-7-[[(2Z)-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-carboxylic acid
CID 6334768
Cefpirome Impurity 1
CID 6917674
ME 1221
CID 9576839
Pyridinium, 4-(((7-(((2-amino-4-thiazolyl)((carboxymethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)thio)-1-methyl-, hydroxide, inner salt, (6R-(6-alpha,7-beta(Z)))-
CID 9588293

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate?
The IUPAC name of (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate (CID 14758292) is (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate.
What is the SMILES notation for (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate?
The canonical SMILES for (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c(N)cccc43)CS[C@H]12)c1csc(N)n1.
What is the InChIKey of (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate?
The InChIKey is VPKFMPNCNAPJDQ-VFYRPSQSSA-N. The full InChI is InChI=1S/C23H21N7O5S2/c1-35-28-16(14-10-37-23(25)26-14)19(31)27-17-20(32)30-18(22(33)34)11(9-36-21(17)30)8-29-7-3-4-12-13(24)5-2-6-15(12)29/h2-7,10,17,21,24H,8-9H2,1H3,(H4,25,26,27,31,33,34)/b28-16-/t17-,21-/m1/s1.
What are the key properties of (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate?
(6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate has a molecular weight of 539.60 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[(5-aminoquinolin-1-ium-1-yl)methyl]-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-carboxylate is sourced from PubChem (CID 14758292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).