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

C18H21FN6O5S4 — CID 139701931

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

(6R)-3-[(Z)-3-(2-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139701931) has the molecular formula C18H21FN6O5S4 and a molecular weight of 548.67 g/mol. Its IUPAC name is (6R)-3-[(Z)-3-(2-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139701931
• Molecular Formula: C18H21FN6O5S4
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.04
• IUPAC Name: (6R)-3-[(Z)-3-(2-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(S/C=C\CSCCN)CS[C@H]12)c1nc(N)sc1F
• InChI: InChI=1S/C18H21FN6O5S4/c1-30-24-10(9-13(19)34-18(21)23-9)14(26)22-11-15(27)25-12(17(28)29)8(7-33-16(11)25)32-5-2-4-31-6-3-20/h2,5,11,16H,3-4,6-7,20H2,1H3,(H2,21,23)(H,22,26)(H,28,29)/b5-2-,24-10-/t11?,16-/m1/s1
• InChIKey: GDPJNMTZRXWSBD-AKDYSWMPSA-N
• XLogP: 0.85
• TPSA: 173.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139701931) is (6R)-3-[(Z)-3-(2-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-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(S/C=C\CSCCN)CS[C@H]12)c1nc(N)sc1F.

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

The InChIKey is GDPJNMTZRXWSBD-AKDYSWMPSA-N. The full InChI is InChI=1S/C18H21FN6O5S4/c1-30-24-10(9-13(19)34-18(21)23-9)14(26)22-11-15(27)25-12(17(28)29)8(7-33-16(11)25)32-5-2-4-31-6-3-20/h2,5,11,16H,3-4,6-7,20H2,1H3,(H2,21,23)(H,22,26)(H,28,29)/b5-2-,24-10-/t11?,16-/m1/s1.

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

(6R)-3-[(Z)-3-(2-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.67 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(Z)-3-(2-aminoethylsulfanyl)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-5-fluoro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139701931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).