(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H21N7O6S2 — CID 10053104

IUPAC(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNc1ncc(/C(=N/OC2CCNC2=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)s1
InChIInChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/t12?,15-,20-/m1/s1
InChIKeyCUCFRCCRYQDMNM-PXIRVSTKSA-N
MW543.59 g/mol
LogP-2.27
Rot. Bonds8

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10053104) has the molecular formula C22H21N7O6S2 and a molecular weight of 543.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10053104
Molecular FormulaC22H21N7O6S2
Molecular Weight543.59 g/mol
Exact Mass543.10
IUPAC Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNc1ncc(/C(=N/OC2CCNC2=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)s1
InChIInChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/t12?,15-,20-/m1/s1
InChIKeyCUCFRCCRYQDMNM-PXIRVSTKSA-N
XLogP-2.27
TPSA183.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10053104) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1ncc(/C(=N/OC2CCNC2=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)s1.
What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CUCFRCCRYQDMNM-PXIRVSTKSA-N. The full InChI is InChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/t12?,15-,20-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 543.59 g/mol, XLogP of -2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10053104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).