7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H35ClN7O9S2+ — CID 76597671

About 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 76597671) has the molecular formula C32H35ClN7O9S2+ and a molecular weight of 761.26 g/mol. Its IUPAC name is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-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: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 76597671
• Molecular Formula: C32H35ClN7O9S2+
• Molecular Weight: 761.26 g/mol
• Exact Mass: 760.16
• IUPAC Name: 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC3(C(=O)O)CC3)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/C32H34ClN7O9S2/c1-31(2,3)48-19(41)7-5-11-38-13-8-18-17(38)6-4-12-39(18)14-16-15-50-27-22(26(43)40(27)23(16)28(44)45)35-25(42)21(20-24(33)51-30(34)36-20)37-49-32(9-10-32)29(46)47/h4,6,8,12-13,22,27H,5,7,9-11,14-15H2,1-3H3,(H4-,34,35,36,42,44,45,46,47)/p+1
• InChIKey: KOIPQHYNTKGUDY-UHFFFAOYSA-O
• XLogP: 2.52
• TPSA: 219.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.26
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-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 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 76597671) is 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-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 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-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 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)CCCn1ccc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC3(C(=O)O)CC3)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-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 KOIPQHYNTKGUDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34ClN7O9S2/c1-31(2,3)48-19(41)7-5-11-38-13-8-18-17(38)6-4-12-39(18)14-16-15-50-27-22(26(43)40(27)23(16)28(44)45)35-25(42)21(20-24(33)51-30(34)36-20)37-49-32(9-10-32)29(46)47/h4,6,8,12-13,22,27H,5,7,9-11,14-15H2,1-3H3,(H4-,34,35,36,42,44,45,46,47)/p+1.

What are the key properties of 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-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 761.26 g/mol, XLogP of 2.52, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrolo[3,2-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 76597671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).