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

C30H25ClN10O5S4 — CID 129204303

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204303) has the molecular formula C30H25ClN10O5S4 and a molecular weight of 769.32 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204303
• Molecular Formula: C30H25ClN10O5S4
• Molecular Weight: 769.32 g/mol
• Exact Mass: 768.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(ccn4Cc4cc(/C(N)=N/c5nccs5)cs4)c3)CS[C@H]12)c1nc(N)sc1Cl
• InChI: InChI=1S/C30H25ClN10O5S4/c1-46-38-20(19-23(31)50-29(33)36-19)25(42)35-21-26(43)41-22(28(44)45)16(13-49-27(21)41)10-39-5-3-18-14(9-39)2-6-40(18)11-17-8-15(12-48-17)24(32)37-30-34-4-7-47-30/h2-9,12,21,27H,10-11,13H2,1H3,(H5-,32,33,34,35,36,37,42,44,45)/b38-20-/t21-,27-/m1/s1
• InChIKey: NNJVNLSZFZALAA-OFMPZQAESA-N
• XLogP: 1.68
• TPSA: 210.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.32
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
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-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204303) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(ccn4Cc4cc(/C(N)=N/c5nccs5)cs4)c3)CS[C@H]12)c1nc(N)sc1Cl.

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

The InChIKey is NNJVNLSZFZALAA-OFMPZQAESA-N. The full InChI is InChI=1S/C30H25ClN10O5S4/c1-46-38-20(19-23(31)50-29(33)36-19)25(42)35-21-26(43)41-22(28(44)45)16(13-49-27(21)41)10-39-5-3-18-14(9-39)2-6-40(18)11-17-8-15(12-48-17)24(32)37-30-34-4-7-47-30/h2-9,12,21,27H,10-11,13H2,1H3,(H5-,32,33,34,35,36,37,42,44,45)/b38-20-/t21-,27-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 769.32 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[[4-[(Z)-N'-(1,3-thiazol-2-yl)carbamimidoyl]thiophen-2-yl]methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).