(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

C18H21N5O9S2 — CID 172981228

About (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (PubChem CID 172981228) has the molecular formula C18H21N5O9S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

Molecular Properties

• Compound Name: (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• PubChem CID: 172981228
• Molecular Formula: C18H21N5O9S2
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.08
• IUPAC Name: (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
• SMILES: C[S+]1C[C@@H]2CC(=O)O[C@]2(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC[C@@H](O)CO)c3csc(N)n3)[C@H]21
• InChI: InChI=1S/C18H21N5O9S2/c1-34-6-7-2-10(26)32-18(7,16(29)30)23-14(28)12(15(23)34)21-13(27)11(9-5-33-17(19)20-9)22-31-4-8(25)3-24/h5,7-8,12,15,24-25H,2-4,6H2,1H3,(H3-,19,20,21,27,29,30)/b22-11-/t7-,8-,12+,15+,18+,34?/m0/s1
• InChIKey: IFVPCZADQPUKAV-BOWQZEHFSA-N
• XLogP: -4.28
• TPSA: 216.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The IUPAC name of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (CID 172981228) is (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

What is the SMILES notation for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The canonical SMILES for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is C[S+]1C[C@@H]2CC(=O)O[C@]2(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC[C@@H](O)CO)c3csc(N)n3)[C@H]21.

What is the InChIKey of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

The InChIKey is IFVPCZADQPUKAV-BOWQZEHFSA-N. The full InChI is InChI=1S/C18H21N5O9S2/c1-34-6-7-2-10(26)32-18(7,16(29)30)23-14(28)12(15(23)34)21-13(27)11(9-5-33-17(19)20-9)22-31-4-8(25)3-24/h5,7-8,12,15,24-25H,2-4,6H2,1H3,(H3-,19,20,21,27,29,30)/b22-11-/t7-,8-,12+,15+,18+,34?/m0/s1.

What are the key properties of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?

(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate has a molecular weight of 515.53 g/mol, XLogP of -4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is sourced from PubChem (CID 172981228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).