(6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H22N8O5S4 — CID 57035633

About (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57035633) has the molecular formula C20H22N8O5S4 and a molecular weight of 582.72 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57035633
• Molecular Formula: C20H22N8O5S4
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.06
• IUPAC Name: (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCC(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@@H]12)c1csc(N)n1)C1CC1
• InChI: InChI=1S/C20H22N8O5S4/c21-3-11(8-1-2-8)33-27-12(10-6-35-19(22)24-10)15(29)25-13-16(30)28-14(18(31)32)9(4-34-17(13)28)5-36-20-26-23-7-37-20/h6-8,11,13,17H,1-5,21H2,(H2,22,24)(H,25,29)(H,31,32)/t11?,13?,17-/m0/s1
• InChIKey: XIVDBRMWLRTGOW-YUNLISADSA-N
• XLogP: 0.57
• TPSA: 199.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57035633) is (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCC(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@@H]12)c1csc(N)n1)C1CC1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XIVDBRMWLRTGOW-YUNLISADSA-N. The full InChI is InChI=1S/C20H22N8O5S4/c21-3-11(8-1-2-8)33-27-12(10-6-35-19(22)24-10)15(29)25-13-16(30)28-14(18(31)32)9(4-34-17(13)28)5-36-20-26-23-7-37-20/h6-8,11,13,17H,1-5,21H2,(H2,22,24)(H,25,29)(H,31,32)/t11?,13?,17-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 582.72 g/mol, XLogP of 0.57, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57035633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).