sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C14H15N4NaO9S3 — CID 23696078

About sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 23696078) has the molecular formula C14H15N4NaO9S3 and a molecular weight of 502.48 g/mol. Its IUPAC name is sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

• Compound Name: sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• PubChem CID: 23696078
• Molecular Formula: C14H15N4NaO9S3
• Molecular Weight: 502.48 g/mol
• Exact Mass: 501.99
• IUPAC Name: sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• SMILES: CS(=O)(=O)Cc1nnc(SCC(=O)N[C@H]2CON(C3(C(=O)[O-])CCC(=O)O3)C2=O)s1.[Na+]
• InChI: InChI=1S/C14H16N4O9S3.Na/c1-30(24,25)6-9-16-17-13(29-9)28-5-8(19)15-7-4-26-18(11(7)21)14(12(22)23)3-2-10(20)27-14;/h7H,2-6H2,1H3,(H,15,19)(H,22,23);/q;+1/p-1/t7-,14?;/m0./s1
• InChIKey: GHSICADUQWAGRL-QNURJZHJSA-M
• XLogP: -5.78
• TPSA: 184.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	-5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The IUPAC name of sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 23696078) is sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

What is the SMILES notation for sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The canonical SMILES for sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is CS(=O)(=O)Cc1nnc(SCC(=O)N[C@H]2CON(C3(C(=O)[O-])CCC(=O)O3)C2=O)s1.[Na+].

What is the InChIKey of sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The InChIKey is GHSICADUQWAGRL-QNURJZHJSA-M. The full InChI is InChI=1S/C14H16N4O9S3.Na/c1-30(24,25)6-9-16-17-13(29-9)28-5-8(19)15-7-4-26-18(11(7)21)14(12(22)23)3-2-10(20)27-14;/h7H,2-6H2,1H3,(H,15,19)(H,22,23);/q;+1/p-1/t7-,14?;/m0./s1.

What are the key properties of sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 502.48 g/mol, XLogP of -5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 23696078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).