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

C30H26N8O8S2 — CID 173319666

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

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173319666) has the molecular formula C30H26N8O8S2 and a molecular weight of 690.72 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173319666
• Molecular Formula: C30H26N8O8S2
• Molecular Weight: 690.72 g/mol
• Exact Mass: 690.13
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(c5ccc[n+](CC(=O)Nc6ccc(O)cc6)c5)C4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C30H26N8O8S2/c31-30-33-20(14-48-30)22(35-46)25(41)34-23-27(43)38-24(29(44)45)16(13-47-28(23)38)10-15-7-9-37(26(15)42)18-2-1-8-36(11-18)12-21(40)32-17-3-5-19(39)6-4-17/h1-6,8,10-11,14,23,28H,7,9,12-13H2,(H6-,31,32,33,34,35,39,40,41,44,45,46)/t23-,28-/m1/s1
• InChIKey: IOQZSGNBZIQEEW-QDPGVEIFSA-N
• XLogP: -0.70
• TPSA: 234.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}

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-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173319666) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(c5ccc[n+](CC(=O)Nc6ccc(O)cc6)c5)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-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IOQZSGNBZIQEEW-QDPGVEIFSA-N. The full InChI is InChI=1S/C30H26N8O8S2/c31-30-33-20(14-48-30)22(35-46)25(41)34-23-27(43)38-24(29(44)45)16(13-47-28(23)38)10-15-7-9-37(26(15)42)18-2-1-8-36(11-18)12-21(40)32-17-3-5-19(39)6-4-17/h1-6,8,10-11,14,23,28H,7,9,12-13H2,(H6-,31,32,33,34,35,39,40,41,44,45,46)/t23-,28-/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-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-[1-[2-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 690.72 g/mol, XLogP of -0.70, 9 rotatable bonds, 5 hydrogen bond donors, and 13 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-(4-hydroxyanilino)-2-oxoethyl]pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173319666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).