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

C21H21N5O4S3 — CID 88642046

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

(6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88642046) has the molecular formula C21H21N5O4S3 and a molecular weight of 503.63 g/mol. Its IUPAC name is (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-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-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88642046
• Molecular Formula: C21H21N5O4S3
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.08
• IUPAC Name: (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-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+](C)cc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H21N5O4S3/c1-3-13(14-10-33-21(22)23-14)17(27)24-15-18(28)26-16(20(29)30)11(9-32-19(15)26)8-31-12-4-6-25(2)7-5-12/h3-7,10,15,19H,8-9H2,1-2H3,(H3-,22,23,24,27,29,30)/b13-3+/t15-,19-/m1/s1
• InChIKey: POBQYXUDFLGTIJ-GCEIDZJZSA-N
• XLogP: 0.15
• TPSA: 132.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-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-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88642046) is (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-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-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-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-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-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+](C)cc3)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is POBQYXUDFLGTIJ-GCEIDZJZSA-N. The full InChI is InChI=1S/C21H21N5O4S3/c1-3-13(14-10-33-21(22)23-14)17(27)24-15-18(28)26-16(20(29)30)11(9-32-19(15)26)8-31-12-4-6-25(2)7-5-12/h3-7,10,15,19H,8-9H2,1-2H3,(H3-,22,23,24,27,29,30)/b13-3+/t15-,19-/m1/s1.

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

(6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)but-2-enoyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88642046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).