7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H23N6O6S2+ — CID 10096769

IUPAC7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C([C@H]3CC[N+](C)(C)O3)CSC12)c1csc(N)n1
InChIInChI=1S/C18H22N6O6S2/c1-24(2)5-4-10(30-24)8-6-31-16-12(15(26)23(16)13(8)17(27)28)21-14(25)11(22-29-3)9-7-32-18(19)20-9/h7,10,12,16H,4-6H2,1-3H3,(H3-,19,20,21,25,27,28)/p+1/b22-11-/t10-,12?,16?/m1/s1
InChIKeyYWCNTWKUYLGLBK-OWJRVFNQSA-O
MW483.55 g/mol
LogP-0.41
Rot. Bonds6

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10096769) has the molecular formula C18H23N6O6S2+ and a molecular weight of 483.55 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10096769
Molecular FormulaC18H23N6O6S2+
Molecular Weight483.55 g/mol
Exact Mass483.11
IUPAC Name7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C([C@H]3CC[N+](C)(C)O3)CSC12)c1csc(N)n1
InChIInChI=1S/C18H22N6O6S2/c1-24(2)5-4-10(30-24)8-6-31-16-12(15(26)23(16)13(8)17(27)28)21-14(25)11(22-29-3)9-7-32-18(19)20-9/h7,10,12,16H,4-6H2,1-3H3,(H3-,19,20,21,25,27,28)/p+1/b22-11-/t10-,12?,16?/m1/s1
InChIKeyYWCNTWKUYLGLBK-OWJRVFNQSA-O
XLogP-0.41
TPSA156.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 5-0.41
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_2', 'substructure': 'N/A'}

Analyze 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-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

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10435364
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10367353
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10367354
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10577580
aluminum;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trichloride
CID 173368901
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
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-3-ethoxycarbonyl-4,5-dihydro-1,2-oxazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10481918
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5-oxooxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54262782
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2,2-bis(methoxycarbonyl)cyclopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88600192
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(2-methoxycarbonylcyclopropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88600059
sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2S,5S)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172952206
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13239641

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10096769) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C([C@H]3CC[N+](C)(C)O3)CSC12)c1csc(N)n1.
What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YWCNTWKUYLGLBK-OWJRVFNQSA-O. The full InChI is InChI=1S/C18H22N6O6S2/c1-24(2)5-4-10(30-24)8-6-31-16-12(15(26)23(16)13(8)17(27)28)21-14(25)11(22-29-3)9-7-32-18(19)20-9/h7,10,12,16H,4-6H2,1-3H3,(H3-,19,20,21,25,27,28)/p+1/b22-11-/t10-,12?,16?/m1/s1.
What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 483.55 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10096769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).