N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide

C34H31ClF2N8O6S3 — CID 157134440

About N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide

N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 157134440) has the molecular formula C34H31ClF2N8O6S3 and a molecular weight of 817.32 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 157134440
• Molecular Formula: C34H31ClF2N8O6S3
• Molecular Weight: 817.32 g/mol
• Exact Mass: 816.12
• IUPAC Name: N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)nc3)c(F)c2)C(=O)O1.CC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3nccs3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C18H16ClFN4O3S.C16H15FN4O3S2/c1-10(28)21-8-13-9-24(18(26)27-13)12-3-4-14(15(20)6-12)17(25)23-11-2-5-16(19)22-7-11;1-9(25)19-7-11-8-21(16(23)24-11)10-2-3-12(13(17)6-10)14(22)20-15-18-4-5-26-15/h2-7,13H,8-9H2,1H3,(H,21,28)(H,23,25);2-6,11H,7-8H2,1H3,(H,19,25)(H,18,20,22)/t13-;11-/m00/s1
• InChIKey: AJLNJABPIBDTHY-DMGMNCNXSA-N
• XLogP: 6.19
• TPSA: 167.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.32
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide (CID 157134440) is N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide is CC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)nc3)c(F)c2)C(=O)O1.CC(=S)NC[C@H]1CN(c2ccc(C(=O)Nc3nccs3)c(F)c2)C(=O)O1.

What is the InChIKey of N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is AJLNJABPIBDTHY-DMGMNCNXSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S.C16H15FN4O3S2/c1-10(28)21-8-13-9-24(18(26)27-13)12-3-4-14(15(20)6-12)17(25)23-11-2-5-16(19)22-7-11;1-9(25)19-7-11-8-21(16(23)24-11)10-2-3-12(13(17)6-10)14(22)20-15-18-4-5-26-15/h2-7,13H,8-9H2,1H3,(H,21,28)(H,23,25);2-6,11H,7-8H2,1H3,(H,19,25)(H,18,20,22)/t13-;11-/m00/s1.

What are the key properties of N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide?

N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 817.32 g/mol, XLogP of 6.19, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-3-pyridinyl)-4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide;4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 157134440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).