(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol

C27H26ClN9O6S2 — CID 154978059

About (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol

(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol (PubChem CID 154978059) has the molecular formula C27H26ClN9O6S2 and a molecular weight of 672.15 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-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-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol
• PubChem CID: 154978059
• Molecular Formula: C27H26ClN9O6S2
• Molecular Weight: 672.15 g/mol
• Exact Mass: 671.11
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol
• SMILES: CO.[H]/N=C(\N)c1coc(Cn2ccc3c[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/[H])c6nc(N)sc6Cl)[C@H]5SC4)ccc32)c1
• InChI: InChI=1S/C26H22ClN9O5S2.CH4O/c27-20-17(33-26(31)43-20)16(28)22(37)32-18-23(38)36-19(25(39)40)13(10-42-24(18)36)7-34-3-2-15-11(6-34)1-4-35(15)8-14-5-12(9-41-14)21(29)30;1-2/h1-6,9,18,24,28H,7-8,10H2,(H6-,29,30,31,32,33,37,39,40);2H,1H3/b28-16+;/t18-,24-;/m1./s1
• InChIKey: BNRNNUSMIAWZLL-SEUZEMFASA-N
• XLogP: -0.37
• TPSA: 244.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.15
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-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-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol (CID 154978059) is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-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-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-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-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol is CO.[H]/N=C(\N)c1coc(Cn2ccc3c[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/[H])c6nc(N)sc6Cl)[C@H]5SC4)ccc32)c1.

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

The InChIKey is BNRNNUSMIAWZLL-SEUZEMFASA-N. The full InChI is InChI=1S/C26H22ClN9O5S2.CH4O/c27-20-17(33-26(31)43-20)16(28)22(37)32-18-23(38)36-19(25(39)40)13(10-42-24(18)36)7-34-3-2-15-11(6-34)1-4-35(15)8-14-5-12(9-41-14)21(29)30;1-2/h1-6,9,18,24,28H,7-8,10H2,(H6-,29,30,31,32,33,37,39,40);2H,1H3/b28-16+;/t18-,24-;/m1./s1.

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

(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol has a molecular weight of 672.15 g/mol, XLogP of -0.37, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-iminoacetyl]amino]-3-[[1-[(4-carbamimidoylfuran-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;methanol is sourced from PubChem (CID 154978059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).