(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H23N8O8S3+ — CID 54468588

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54468588) has the molecular formula C24H23N8O8S3+ and a molecular weight of 647.70 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54468588
• Molecular Formula: C24H23N8O8S3+
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.08
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4sc(NC=O)nc43)CS[C@@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C24H22N8O8S3/c1-24(2,21(38)39)40-30-13(11-8-42-22(25)27-11)17(34)28-14-18(35)32-15(20(36)37)10(7-41-19(14)32)6-31-5-3-4-12-16(31)29-23(43-12)26-9-33/h3-5,8-9,14,19H,6-7H2,1-2H3,(H5,25,27,28,34,36,37,38,39)/p+1/t14?,19-/m0/s1
• InChIKey: XGRULFXLFVUVAX-PKDNWHCCSA-O
• XLogP: 0.21
• TPSA: 230.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54468588) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-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-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4sc(NC=O)nc43)CS[C@@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XGRULFXLFVUVAX-PKDNWHCCSA-O. The full InChI is InChI=1S/C24H22N8O8S3/c1-24(2,21(38)39)40-30-13(11-8-42-22(25)27-11)17(34)28-14-18(35)32-15(20(36)37)10(7-41-19(14)32)6-31-5-3-4-12-16(31)29-23(43-12)26-9-33/h3-5,8-9,14,19H,6-7H2,1-2H3,(H5,25,27,28,34,36,37,38,39)/p+1/t14?,19-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 647.70 g/mol, XLogP of 0.21, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2-formamido-[1,3]thiazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54468588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).