(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H26N8O5S3 — CID 88647435

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88647435) has the molecular formula C24H26N8O5S3 and a molecular weight of 602.72 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88647435
• Molecular Formula: C24H26N8O5S3
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.12
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN(CC)c1nc2cc[n+](CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NOC)c5csc(N)n5)[C@@H]4SC3)cc2s1
• InChI: InChI=1S/C24H26N8O5S3/c1-4-31(5-2)24-27-13-6-7-30(9-15(13)40-24)8-12-10-38-21-17(20(34)32(21)18(12)22(35)36)28-19(33)16(29-37-3)14-11-39-23(25)26-14/h6-7,9,11,17,21H,4-5,8,10H2,1-3H3,(H3-,25,26,28,33,35,36)/t17?,21-/m0/s1
• InChIKey: BYZFMAXOCFLMEL-LFABVHOISA-N
• XLogP: -0.08
• TPSA: 170.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
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-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88647435) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN(CC)c1nc2cc[n+](CC3=C(C(=O)[O-])N4C(=O)C(NC(=O)C(=NOC)c5csc(N)n5)[C@@H]4SC3)cc2s1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BYZFMAXOCFLMEL-LFABVHOISA-N. The full InChI is InChI=1S/C24H26N8O5S3/c1-4-31(5-2)24-27-13-6-7-30(9-15(13)40-24)8-12-10-38-21-17(20(34)32(21)18(12)22(35)36)28-19(33)16(29-37-3)14-11-39-23(25)26-14/h6-7,9,11,17,21H,4-5,8,10H2,1-3H3,(H3-,25,26,28,33,35,36)/t17?,21-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 602.72 g/mol, XLogP of -0.08, 10 rotatable bonds, 2 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-methoxyiminoacetyl]amino]-3-[[2-(diethylamino)-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88647435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).