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

C18H20N6O7S3 — CID 177470902

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

(6R,7R)-7-[[(2Z)-2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 177470902) has the molecular formula C18H20N6O7S3 and a molecular weight of 528.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 177470902
• Molecular Formula: C18H20N6O7S3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=O)/C=C\SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCCN)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C18H20N6O7S3/c1-30-10(25)2-5-32-9-7-33-16-12(15(27)24(16)13(9)17(28)29)22-14(26)11(23-31-4-3-19)8-6-34-18(20)21-8/h2,5-6,12,16H,3-4,7,19H2,1H3,(H2,20,21)(H,22,26)(H,28,29)/b5-2-,23-11-/t12-,16-/m1/s1
• InChIKey: JXNIGUMKXXGGHV-DYMOUUKSSA-N
• XLogP: -0.48
• TPSA: 199.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 177470902) is (6R,7R)-7-[[(2Z)-2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is JXNIGUMKXXGGHV-DYMOUUKSSA-N. The full InChI is InChI=1S/C18H20N6O7S3/c1-30-10(25)2-5-32-9-7-33-16-12(15(27)24(16)13(9)17(28)29)22-14(26)11(23-31-4-3-19)8-6-34-18(20)21-8/h2,5-6,12,16H,3-4,7,19H2,1H3,(H2,20,21)(H,22,26)(H,28,29)/b5-2-,23-11-/t12-,16-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 528.59 g/mol, XLogP of -0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 177470902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).