(6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H28N7O8PS2 — CID 88633262

About (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88633262) has the molecular formula C24H28N7O8PS2 and a molecular weight of 637.64 g/mol. Its IUPAC name is (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88633262
• Molecular Formula: C24H28N7O8PS2
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.12
• IUPAC Name: (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1nsc(NP(=O)(OCC)OCC)n1
• InChI: InChI=1S/C24H28N7O8PS2/c1-4-12-37-27-16(19-26-24(42-29-19)28-40(36,38-5-2)39-6-3)20(32)25-17-21(33)31-18(23(34)35)15(14-41-22(17)31)13-30-10-8-7-9-11-30/h4,7-11,17,22H,1,5-6,12-14H2,2-3H3,(H2-,25,26,28,29,32,34,35,36)/t17?,22-/m0/s1
• InChIKey: FHKLEFNDENTTPI-UGNFMNBCSA-N
• XLogP: 0.43
• TPSA: 188.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88633262) is (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1nsc(NP(=O)(OCC)OCC)n1.

What is the InChIKey of (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FHKLEFNDENTTPI-UGNFMNBCSA-N. The full InChI is InChI=1S/C24H28N7O8PS2/c1-4-12-37-27-16(19-26-24(42-29-19)28-40(36,38-5-2)39-6-3)20(32)25-17-21(33)31-18(23(34)35)15(14-41-22(17)31)13-30-10-8-7-9-11-30/h4,7-11,17,22H,1,5-6,12-14H2,2-3H3,(H2-,25,26,28,29,32,34,35,36)/t17?,22-/m0/s1.

What are the key properties of (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 637.64 g/mol, XLogP of 0.43, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[5-(diethoxyphosphorylamino)-1,2,4-thiadiazol-3-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88633262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).