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

C22H20N7O7S4+ — CID 54144285

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

(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54144285) has the molecular formula C22H20N7O7S4+ and a molecular weight of 622.71 g/mol. Its IUPAC name is (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54144285
• Molecular Formula: C22H20N7O7S4+
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.03
• IUPAC Name: (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[n+]1cccc2sc(SCC3=C(C(=O)O)N4C(=O)[C@H](NC(=O)C(=NOCC(=O)O)c5csc(N)n5)[C@@H]4SC3)nc21
• InChI: InChI=1S/C22H19N7O7S4/c1-28-4-2-3-11-16(28)26-22(40-11)39-7-9-6-37-19-14(18(33)29(19)15(9)20(34)35)25-17(32)13(27-36-5-12(30)31)10-8-38-21(23)24-10/h2-4,8,14,19H,5-7H2,1H3,(H4-,23,24,25,30,31,32,34,35)/p+1/t14-,19-/m0/s1
• InChIKey: ODGQGDPPPJWUMY-LIRRHRJNSA-O
• XLogP: 0.50
• TPSA: 201.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	4
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,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54144285) is (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[n+]1cccc2sc(SCC3=C(C(=O)O)N4C(=O)[C@H](NC(=O)C(=NOCC(=O)O)c5csc(N)n5)[C@@H]4SC3)nc21.

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

The InChIKey is ODGQGDPPPJWUMY-LIRRHRJNSA-O. The full InChI is InChI=1S/C22H19N7O7S4/c1-28-4-2-3-11-16(28)26-22(40-11)39-7-9-6-37-19-14(18(33)29(19)15(9)20(34)35)25-17(32)13(27-36-5-12(30)31)10-8-38-21(23)24-10/h2-4,8,14,19H,5-7H2,1H3,(H4-,23,24,25,30,31,32,34,35)/p+1/t14-,19-/m0/s1.

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

(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 622.71 g/mol, XLogP of 0.50, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54144285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).