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

C27H29ClN7O7S2+ — CID 172919335

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172919335) has the molecular formula C27H29ClN7O7S2+ and a molecular weight of 663.16 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172919335
• Molecular Formula: C27H29ClN7O7S2+
• Molecular Weight: 663.16 g/mol
• Exact Mass: 662.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNCCC1C=Cc2c[n+](CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)ccc21
• InChI: InChI=1S/C27H28ClN7O7S2/c1-12(25(38)39)42-33-18(17-21(28)44-27(29)32-17)22(36)31-19-23(37)35-20(26(40)41)15(11-43-24(19)35)10-34-8-6-16-13(5-7-30-2)3-4-14(16)9-34/h3-4,6,8-9,12-13,19,24,30H,5,7,10-11H2,1-2H3,(H4-,29,31,32,36,38,39,40,41)/p+1/b33-18-/t12-,13?,19+,24+/m0/s1
• InChIKey: HHKRQHLMCIXMQJ-AKYVXKGPSA-O
• XLogP: 1.02
• TPSA: 200.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.16
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172919335) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNCCC1C=Cc2c[n+](CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)ccc21.

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

The InChIKey is HHKRQHLMCIXMQJ-AKYVXKGPSA-O. The full InChI is InChI=1S/C27H28ClN7O7S2/c1-12(25(38)39)42-33-18(17-21(28)44-27(29)32-17)22(36)31-19-23(37)35-20(26(40)41)15(11-43-24(19)35)10-34-8-6-16-13(5-7-30-2)3-4-14(16)9-34/h3-4,6,8-9,12-13,19,24,30H,5,7,10-11H2,1-2H3,(H4-,29,31,32,36,38,39,40,41)/p+1/b33-18-/t12-,13?,19+,24+/m0/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 663.16 g/mol, XLogP of 1.02, 12 rotatable bonds, 5 hydrogen bond donors, and 11 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-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[5-[2-(methylamino)ethyl]-5H-cyclopenta[c]pyridin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172919335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).