(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N7O5S4 — CID 88676932

IUPAC(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C1=NSC(=N1)N)/C(=O)NC2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NCCS4)C(=O)O
InChIInChI=1S/C16H17N7O5S4/c1-28-21-7(10-20-15(17)32-22-10)11(24)19-8-12(25)23-9(14(26)27)6(4-30-13(8)23)5-31-16-18-2-3-29-16/h8,13H,2-5H2,1H3,(H,19,24)(H,26,27)(H2,17,20,22)/b21-7+/t8?,13-/m1/s1
InChIKeyNLQGCRJYRWRMHH-QYSPONNMSA-N
MW515.60 g/mol
LogP-0.40
Rot. Bonds8

About (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88676932) has the molecular formula C16H17N7O5S4 and a molecular weight of 515.60 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88676932
Molecular FormulaC16H17N7O5S4
Molecular Weight515.60 g/mol
Exact Mass515.02
IUPAC Name(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C1=NSC(=N1)N)/C(=O)NC2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NCCS4)C(=O)O
InChIInChI=1S/C16H17N7O5S4/c1-28-21-7(10-20-15(17)32-22-10)11(24)19-8-12(25)23-9(14(26)27)6(4-30-13(8)23)5-31-16-18-2-3-29-16/h8,13H,2-5H2,1H3,(H,19,24)(H,26,27)(H2,17,20,22)/b21-7+/t8?,13-/m1/s1
InChIKeyNLQGCRJYRWRMHH-QYSPONNMSA-N
XLogP-0.40
TPSA277.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity913

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88676932) is (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C1=NSC(=N1)N)/C(=O)NC2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NCCS4)C(=O)O.
What is the InChIKey of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NLQGCRJYRWRMHH-QYSPONNMSA-N. The full InChI is InChI=1S/C16H17N7O5S4/c1-28-21-7(10-20-15(17)32-22-10)11(24)19-8-12(25)23-9(14(26)27)6(4-30-13(8)23)5-31-16-18-2-3-29-16/h8,13H,2-5H2,1H3,(H,19,24)(H,26,27)(H2,17,20,22)/b21-7+/t8?,13-/m1/s1.
What are the key properties of (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 515.60 g/mol, XLogP of -0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88676932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).