(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H22N7O5S2+ — CID 54133617

IUPAC(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc4ccccn4c3)CS[C@@H]12)c1csc(N)n1
InChIInChI=1S/C22H21N7O5S2/c1-2-34-26-15(14-10-36-22(23)24-14)18(30)25-16-19(31)29-17(21(32)33)12(9-35-20(16)29)7-27-8-13-5-3-4-6-28(13)11-27/h3-6,8,10-11,16,20H,2,7,9H2,1H3,(H3-,23,24,25,30,32,33)/p+1/t16-,20+/m1/s1
InChIKeyNWCGKYUMJMMTMZ-UZLBHIALSA-O
MW528.60 g/mol
LogP0.44
Rot. Bonds8

About (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54133617) has the molecular formula C22H22N7O5S2+ and a molecular weight of 528.60 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54133617
Molecular FormulaC22H22N7O5S2+
Molecular Weight528.60 g/mol
Exact Mass528.11
IUPAC Name(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc4ccccn4c3)CS[C@@H]12)c1csc(N)n1
InChIInChI=1S/C22H21N7O5S2/c1-2-34-26-15(14-10-36-22(23)24-14)18(30)25-16-19(31)29-17(21(32)33)12(9-35-20(16)29)7-27-8-13-5-3-4-6-28(13)11-27/h3-6,8,10-11,16,20H,2,7,9H2,1H3,(H3-,23,24,25,30,32,33)/p+1/t16-,20+/m1/s1
InChIKeyNWCGKYUMJMMTMZ-UZLBHIALSA-O
XLogP0.44
TPSA155.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 50.44
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88500542
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(pyrrolo[1,2-a]pyrazin-2-ium-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87236710
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139879564
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139879773
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(6-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87236703
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88659335
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713985
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(imidazo[5,1-b][1,3]thiazol-6-ium-6-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139879587
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12784189
(6S,7R)-3-[(6-acetyl-8-chloropyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87236776
(6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88740976
(6S,7R)-3-[[6-(2-aminoethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87236691

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54133617) is (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cc4ccccn4c3)CS[C@@H]12)c1csc(N)n1.
What is the InChIKey of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NWCGKYUMJMMTMZ-UZLBHIALSA-O. The full InChI is InChI=1S/C22H21N7O5S2/c1-2-34-26-15(14-10-36-22(23)24-14)18(30)25-16-19(31)29-17(21(32)33)12(9-35-20(16)29)7-27-8-13-5-3-4-6-28(13)11-27/h3-6,8,10-11,16,20H,2,7,9H2,1H3,(H3-,23,24,25,30,32,33)/p+1/t16-,20+/m1/s1.
What are the key properties of (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 528.60 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(imidazo[1,5-a]pyridin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54133617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).