(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H21N8O6S3+ — CID 88663351

About (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88663351) has the molecular formula C22H21N8O6S3+ and a molecular weight of 589.66 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88663351
• Molecular Formula: C22H21N8O6S3+
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.07
• IUPAC Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(CO/N=C(\C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4cccc(O)c4)CS[C@@H]23)c2csc(N)n2)cs1
• InChI: InChI=1S/C22H20N8O6S3/c23-21-25-11(8-38-21)6-36-28-14(13-9-39-22(24)26-13)17(32)27-15-18(33)30-16(20(34)35)10(7-37-19(15)30)4-29-3-1-2-12(31)5-29/h1-3,5,8-9,15,19H,4,6-7H2,(H6-,23,24,25,26,27,31,32,34,35)/p+1/b28-14-/t15?,19-/m0/s1
• InChIKey: CVYZQIJCSQWMCM-BGYLAESUSA-O
• XLogP: 0.12
• TPSA: 210.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88663351) is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(CO/N=C(\C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4cccc(O)c4)CS[C@@H]23)c2csc(N)n2)cs1.

What is the InChIKey of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CVYZQIJCSQWMCM-BGYLAESUSA-O. The full InChI is InChI=1S/C22H20N8O6S3/c23-21-25-11(8-38-21)6-36-28-14(13-9-39-22(24)26-13)17(32)27-15-18(33)30-16(20(34)35)10(7-37-19(15)30)4-29-3-1-2-12(31)5-29/h1-3,5,8-9,15,19H,4,6-7H2,(H6-,23,24,25,26,27,31,32,34,35)/p+1/b28-14-/t15?,19-/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 589.66 g/mol, XLogP of 0.12, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-3-[(3-hydroxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88663351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).