(6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20ClN9O5S4 — CID 86601865

About (6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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 86601865) has the molecular formula C20H20ClN9O5S4 and a molecular weight of 630.16 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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: 86601865
• Molecular Formula: C20H20ClN9O5S4
• Molecular Weight: 630.16 g/mol
• Exact Mass: 629.02
• IUPAC Name: (6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSc1nc(N)cc(S/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO)c4nc(N)sc4Cl)[C@H]3SC2)n1
• InChI: InChI=1S/C20H20ClN9O5S4/c21-14-10(28-19(24)39-14)11(29-35)15(31)27-12-16(32)30-13(18(33)34)7(6-38-17(12)30)1-3-36-9-5-8(23)25-20(26-9)37-4-2-22/h1,3,5,12,17,35H,2,4,6,22H2,(H2,24,28)(H,27,31)(H,33,34)(H2,23,25,26)/b3-1+,29-11?/t12-,17-/m1/s1
• InChIKey: KLKUWLGLWOWRCG-YMJHQEHSSA-N
• XLogP: 1.02
• TPSA: 236.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.16
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 86601865) is (6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSc1nc(N)cc(S/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO)c4nc(N)sc4Cl)[C@H]3SC2)n1.

What is the InChIKey of (6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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 KLKUWLGLWOWRCG-YMJHQEHSSA-N. The full InChI is InChI=1S/C20H20ClN9O5S4/c21-14-10(28-19(24)39-14)11(29-35)15(31)27-12-16(32)30-13(18(33)34)7(6-38-17(12)30)1-3-36-9-5-8(23)25-20(26-9)37-4-2-22/h1,3,5,12,17,35H,2,4,6,22H2,(H2,24,28)(H,27,31)(H,33,34)(H2,23,25,26)/b3-1+,29-11?/t12-,17-/m1/s1.

What are the key properties of (6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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 630.16 g/mol, XLogP of 1.02, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(2-amino-5-chloro-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 86601865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).