(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H28ClN8O8S2+ — CID 173319376

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173319376) has the molecular formula C31H28ClN8O8S2+ and a molecular weight of 740.20 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173319376
• Molecular Formula: C31H28ClN8O8S2+
• Molecular Weight: 740.20 g/mol
• Exact Mass: 739.12
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(Cc5cc[n+](CC(=O)Nc6ccc(O)c(Cl)c6)cc5)C4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C31H27ClN8O8S2/c32-19-10-18(1-2-21(19)41)34-22(42)12-38-6-3-15(4-7-38)11-39-8-5-16(27(39)44)9-17-13-49-29-24(28(45)40(29)25(17)30(46)47)36-26(43)23(37-48)20-14-50-31(33)35-20/h1-4,6-7,9-10,14,24,29H,5,8,11-13H2,(H6-,33,34,35,36,37,41,42,43,46,47,48)/p+1/t24-,29-/m1/s1
• InChIKey: AWCCYZQBEIXGMW-FUFSCUOVSA-O
• XLogP: 1.29
• TPSA: 231.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.20
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173319376) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]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-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(Cc5cc[n+](CC(=O)Nc6ccc(O)c(Cl)c6)cc5)C4=O)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AWCCYZQBEIXGMW-FUFSCUOVSA-O. The full InChI is InChI=1S/C31H27ClN8O8S2/c32-19-10-18(1-2-21(19)41)34-22(42)12-38-6-3-15(4-7-38)11-39-8-5-16(27(39)44)9-17-13-49-29-24(28(45)40(29)25(17)30(46)47)36-26(43)23(37-48)20-14-50-31(33)35-20/h1-4,6-7,9-10,14,24,29H,5,8,11-13H2,(H6-,33,34,35,36,37,41,42,43,46,47,48)/p+1/t24-,29-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 740.20 g/mol, XLogP of 1.29, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[[1-[2-(3-chloro-4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173319376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).