(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H27ClN8O6S4 — CID 10628488

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10628488) has the molecular formula C25H27ClN8O6S4 and a molecular weight of 699.26 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10628488
• Molecular Formula: C25H27ClN8O6S4
• Molecular Weight: 699.26 g/mol
• Exact Mass: 698.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN(C)C(=O)[C@@H]1CC(SCc2cnccc2SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nc(N)sc4Cl)[C@H]3SC2)C[NH2+]1
• InChI: InChI=1S/C25H27ClN8O6S4/c1-33(2)21(36)12-5-11(7-29-12)41-8-10-6-28-4-3-13(10)43-14-9-42-23-17(22(37)34(23)18(14)24(38)39)30-20(35)16(32-40)15-19(26)44-25(27)31-15/h3-4,6,11-12,17,23,29,40H,5,7-9H2,1-2H3,(H2,27,31)(H,30,35)(H,38,39)/b32-16-/t11?,12-,17+,23+/m0/s1
• InChIKey: BYYIHRGUKBDMFZ-CAENGKCHSA-N
• XLogP: -0.87
• TPSA: 210.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.26
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10628488) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN(C)C(=O)[C@@H]1CC(SCc2cnccc2SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nc(N)sc4Cl)[C@H]3SC2)C[NH2+]1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BYYIHRGUKBDMFZ-CAENGKCHSA-N. The full InChI is InChI=1S/C25H27ClN8O6S4/c1-33(2)21(36)12-5-11(7-29-12)41-8-10-6-28-4-3-13(10)43-14-9-42-23-17(22(37)34(23)18(14)24(38)39)30-20(35)16(32-40)15-19(26)44-25(27)31-15/h3-4,6,11-12,17,23,29,40H,5,7-9H2,1-2H3,(H2,27,31)(H,30,35)(H,38,39)/b32-16-/t11?,12-,17+,23+/m0/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 699.26 g/mol, XLogP of -0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 14 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-hydroxyiminoacetyl]amino]-3-[[3-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10628488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).