(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H23N11O5S3 — CID 129204430

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204430) has the molecular formula C25H23N11O5S3 and a molecular weight of 653.73 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204430
• Molecular Formula: C25H23N11O5S3
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.10
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: [H]/N=C(\N)c1csc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6nsc(N)n6)[C@H]5SC4)cc32)n1
• InChI: InChI=1S/C25H23N11O5S3/c1-41-32-16(20-31-25(28)44-33-20)21(37)30-17-22(38)36-18(24(39)40)12(9-43-23(17)36)6-34-4-2-11-3-5-35(14(11)7-34)8-15-29-13(10-42-15)19(26)27/h2-5,7,10,17,23H,6,8-9H2,1H3,(H6-,26,27,28,30,31,33,37,39,40)/b32-16-/t17-,23-/m1/s1
• InChIKey: NTGZYRVRYWWAOA-CEWHVJGHSA-N
• XLogP: -1.39
• TPSA: 234.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204430) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is [H]/N=C(\N)c1csc(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6nsc(N)n6)[C@H]5SC4)cc32)n1.

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

The InChIKey is NTGZYRVRYWWAOA-CEWHVJGHSA-N. The full InChI is InChI=1S/C25H23N11O5S3/c1-41-32-16(20-31-25(28)44-33-20)21(37)30-17-22(38)36-18(24(39)40)12(9-43-23(17)36)6-34-4-2-11-3-5-35(14(11)7-34)8-15-29-13(10-42-15)19(26)27/h2-5,7,10,17,23H,6,8-9H2,1H3,(H6-,26,27,28,30,31,33,37,39,40)/b32-16-/t17-,23-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 653.73 g/mol, XLogP of -1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).