(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol

C29H27ClFN9O5S2 — CID 154978054

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol (PubChem CID 154978054) has the molecular formula C29H27ClFN9O5S2 and a molecular weight of 700.18 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol
• PubChem CID: 154978054
• Molecular Formula: C29H27ClFN9O5S2
• Molecular Weight: 700.18 g/mol
• Exact Mass: 699.12
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol
• SMILES: CO.[H]/N=C(\N)c1cc(F)c(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/[H])c6csc(N)n6)[C@H]5SC4)cc32)c(Cl)c1
• InChI: InChI=1S/C28H23ClFN9O4S2.CH4O/c29-16-5-13(23(32)33)6-17(30)15(16)8-38-4-2-12-1-3-37(9-19(12)38)7-14-10-44-26-21(25(41)39(26)22(14)27(42)43)36-24(40)20(31)18-11-45-28(34)35-18;1-2/h1-6,9,11,21,26,31H,7-8,10H2,(H6-,32,33,34,35,36,40,42,43);2H,1H3/b31-20+;/t21-,26-;/m1./s1
• InChIKey: SMFVOKFWRHCUHW-VCKPVMJFSA-N
• XLogP: 0.17
• TPSA: 231.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.18
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol (CID 154978054) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol is CO.[H]/N=C(\N)c1cc(F)c(Cn2ccc3cc[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/[H])c6csc(N)n6)[C@H]5SC4)cc32)c(Cl)c1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol?

The InChIKey is SMFVOKFWRHCUHW-VCKPVMJFSA-N. The full InChI is InChI=1S/C28H23ClFN9O4S2.CH4O/c29-16-5-13(23(32)33)6-17(30)15(16)8-38-4-2-12-1-3-37(9-19(12)38)7-14-10-44-26-21(25(41)39(26)22(14)27(42)43)36-24(40)20(31)18-11-45-28(34)35-18;1-2/h1-6,9,11,21,26,31H,7-8,10H2,(H6-,32,33,34,35,36,40,42,43);2H,1H3/b31-20+;/t21-,26-;/m1./s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol has a molecular weight of 700.18 g/mol, XLogP of 0.17, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoyl-2-chloro-6-fluorophenyl)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;methanol is sourced from PubChem (CID 154978054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).