(6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18N6O8S4 — CID 139701966

About (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139701966) has the molecular formula C17H18N6O8S4 and a molecular weight of 562.63 g/mol. Its IUPAC name is (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139701966
• Molecular Formula: C17H18N6O8S4
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.01
• IUPAC Name: (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)CS(=O)(=O)C/C=C\SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C17H18N6O8S4/c18-9(24)6-35(30,31)3-1-2-32-8-5-33-15-11(14(26)23(15)12(8)16(27)28)21-13(25)10(22-29)7-4-34-17(19)20-7/h1-2,4,11,15,29H,3,5-6H2,(H2,18,24)(H2,19,20)(H,21,25)(H,27,28)/b2-1-,22-10-/t11?,15-/m1/s1
• InChIKey: SVPLVSLHEGMMFF-PUTYJVNISA-N
• XLogP: -1.25
• TPSA: 235.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139701966) is (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)CS(=O)(=O)C/C=C\SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SVPLVSLHEGMMFF-PUTYJVNISA-N. The full InChI is InChI=1S/C17H18N6O8S4/c18-9(24)6-35(30,31)3-1-2-32-8-5-33-15-11(14(26)23(15)12(8)16(27)28)21-13(25)10(22-29)7-4-34-17(19)20-7/h1-2,4,11,15,29H,3,5-6H2,(H2,18,24)(H2,19,20)(H,21,25)(H,27,28)/b2-1-,22-10-/t11?,15-/m1/s1.

What are the key properties of (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 562.63 g/mol, XLogP of -1.25, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(Z)-3-(2-amino-2-oxoethyl)sulfonylprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139701966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).