(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one

C41H44Cl2F2N8O8S4 — CID 161385870

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one (PubChem CID 161385870) has the molecular formula C41H44Cl2F2N8O8S4 and a molecular weight of 1014.02 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
• PubChem CID: 161385870
• Molecular Formula: C41H44Cl2F2N8O8S4
• Molecular Weight: 1014.02 g/mol
• Exact Mass: 1012.15
• IUPAC Name: (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
• SMILES: ClCCl.NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1.O=C1O[C@@H](CN=C=S)CN1c1ccc(N2CCS(=O)CC2)c(F)c1.O=c1ccccn1C(=S)n1ccccc1=O
• InChI: InChI=1S/C15H16FN3O3S2.C14H18FN3O3S.C11H8N2O2S.CH2Cl2/c16-13-7-11(19-9-12(8-17-10-23)22-15(19)20)1-2-14(13)18-3-5-24(21)6-4-18;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-22(20)6-4-17;14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15;2-1-3/h1-2,7,12H,3-6,8-9H2;1-2,7,11H,3-6,8-9,16H2;1-8H;1H2/t12-;11-;;/m00../s1
• InChIKey: VSIKTYRQNCMJJT-YOVJPDLHSA-N
• XLogP: 4.61
• TPSA: 182.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.02
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one?

The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one (CID 161385870) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one.

What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one?

The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one is ClCCl.NC[C@H]1CN(c2ccc(N3CCS(=O)CC3)c(F)c2)C(=O)O1.O=C1O[C@@H](CN=C=S)CN1c1ccc(N2CCS(=O)CC2)c(F)c1.O=c1ccccn1C(=S)n1ccccc1=O.

What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one?

The InChIKey is VSIKTYRQNCMJJT-YOVJPDLHSA-N. The full InChI is InChI=1S/C15H16FN3O3S2.C14H18FN3O3S.C11H8N2O2S.CH2Cl2/c16-13-7-11(19-9-12(8-17-10-23)22-15(19)20)1-2-14(13)18-3-5-24(21)6-4-18;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-22(20)6-4-17;14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15;2-1-3/h1-2,7,12H,3-6,8-9H2;1-2,7,11H,3-6,8-9,16H2;1-8H;1H2/t12-;11-;;/m00../s1.

What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one?

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one has a molecular weight of 1014.02 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;dichloromethane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one is sourced from PubChem (CID 161385870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).