(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H28ClN10O7S2+ — CID 91357609

About (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91357609) has the molecular formula C25H28ClN10O7S2+ and a molecular weight of 680.15 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91357609
• Molecular Formula: C25H28ClN10O7S2+
• Molecular Weight: 680.15 g/mol
• Exact Mass: 679.13
• IUPAC Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNCCn1c(N)nc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C25H27ClN10O7S2/c1-10(22(39)40)43-33-14(13-17(26)45-25(28)31-13)19(37)30-15-20(38)36-16(23(41)42)11(9-44-21(15)36)8-34-6-3-4-12-18(34)32-24(27)35(12)7-5-29-2/h3-4,6,10,15,21,27,29H,5,7-9H2,1-2H3,(H5,28,30,31,37,39,40,41,42)/p+1/t10-,15?,21+/m0/s1
• InChIKey: QYAGGWVZBUHISX-IVBPLCOASA-O
• XLogP: -0.55
• TPSA: 244.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.15
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91357609) is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNCCn1c(N)nc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QYAGGWVZBUHISX-IVBPLCOASA-O. The full InChI is InChI=1S/C25H27ClN10O7S2/c1-10(22(39)40)43-33-14(13-17(26)45-25(28)31-13)19(37)30-15-20(38)36-16(23(41)42)11(9-44-21(15)36)8-34-6-3-4-12-18(34)32-24(27)35(12)7-5-29-2/h3-4,6,10,15,21,27,29H,5,7-9H2,1-2H3,(H5,28,30,31,37,39,40,41,42)/p+1/t10-,15?,21+/m0/s1.

What are the key properties of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 680.15 g/mol, XLogP of -0.55, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[2-amino-1-[2-(methylamino)ethyl]imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91357609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).