(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H22N6O4S3 — CID 10052322

About (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10052322) has the molecular formula C21H22N6O4S3 and a molecular weight of 518.65 g/mol. Its IUPAC name is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10052322
• Molecular Formula: C21H22N6O4S3
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.09
• IUPAC Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](NC)cc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H22N6O4S3/c1-3-13(14-10-34-21(22)24-14)17(28)25-15-18(29)27-16(20(30)31)11(9-33-19(15)27)8-32-12-4-6-26(23-2)7-5-12/h3-7,10,15,19,23H,8-9H2,1-2H3,(H3-,22,24,25,28,30,31)/b13-3-/t15-,19-/m1/s1
• InChIKey: MGSZHKDLDRZMOX-PMFCASCLSA-N
• XLogP: -0.21
• TPSA: 144.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10052322) is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](NC)cc3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MGSZHKDLDRZMOX-PMFCASCLSA-N. The full InChI is InChI=1S/C21H22N6O4S3/c1-3-13(14-10-34-21(22)24-14)17(28)25-15-18(29)27-16(20(30)31)11(9-33-19(15)27)8-32-12-4-6-26(23-2)7-5-12/h3-7,10,15,19,23H,8-9H2,1-2H3,(H3-,22,24,25,28,30,31)/b13-3-/t15-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 518.65 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10052322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).