(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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

C28H25ClN8O5S3 — CID 172988005

About (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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 172988005) has the molecular formula C28H25ClN8O5S3 and a molecular weight of 685.21 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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: 172988005
• Molecular Formula: C28H25ClN8O5S3
• Molecular Weight: 685.21 g/mol
• Exact Mass: 684.08
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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](CC(=O)/C(=N\OC)c6nc(N)sc6Cl)[C@H]5SC4)cc32)c1
• InChI: InChI=1S/C28H25ClN8O5S3/c1-42-34-20(21-23(29)45-28(32)33-21)19(38)7-17-25(39)37-22(27(40)41)15(12-44-26(17)37)8-35-4-2-13-3-5-36(18(13)10-35)9-16-6-14(11-43-16)24(30)31/h2-6,10-11,17,26H,7-9,12H2,1H3,(H5-,30,31,32,33,40,41)/b34-20+/t17-,26-/m1/s1
• InChIKey: OJKOCQHMSLHTJG-NHAMJGRNSA-N
• XLogP: 1.56
• TPSA: 196.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.21
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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 172988005) is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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](CC(=O)/C(=N\OC)c6nc(N)sc6Cl)[C@H]5SC4)cc32)c1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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 OJKOCQHMSLHTJG-NHAMJGRNSA-N. The full InChI is InChI=1S/C28H25ClN8O5S3/c1-42-34-20(21-23(29)45-28(32)33-21)19(38)7-17-25(39)37-22(27(40)41)15(12-44-26(17)37)8-35-4-2-13-3-5-36(18(13)10-35)9-16-6-14(11-43-16)24(30)31/h2-6,10-11,17,26H,7-9,12H2,1H3,(H5-,30,31,32,33,40,41)/b34-20+/t17-,26-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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 685.21 g/mol, XLogP of 1.56, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[(4-carbamimidoylthiophen-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 172988005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).