azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

C30H38F2N8O6S4 — CID 158881341

IUPACazane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESN.NC(=S)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
InChIInChI=1S/C15H19FN4O3S2.C15H16FN3O3S2.H3N/c16-12-7-10(1-2-13(12)19-3-5-25(22)6-4-19)20-9-11(23-15(20)21)8-18-14(17)24;16-13-7-11(19-9-12(8-17-10-23)22-15(19)20)1-2-14(13)18-3-5-24(21)6-4-18;/h1-2,7,11H,3-6,8-9H2,(H3,17,18,24);1-2,7,12H,3-6,8-9H2;1H3/t11-;12-;/m00./s1
InChIKeyQWDPHLNQIVQJRJ-GEYZRWAESA-N
MW772.95 g/mol
LogP2.54
Rot. Bonds8

About azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea

azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (PubChem CID 158881341) has the molecular formula C30H38F2N8O6S4 and a molecular weight of 772.95 g/mol. Its IUPAC name is azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.

Molecular Properties

Compound Nameazane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
PubChem CID158881341
Molecular FormulaC30H38F2N8O6S4
Molecular Weight772.95 g/mol
Exact Mass772.18
IUPAC Nameazane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
SMILESN.NC(=S)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
InChIInChI=1S/C15H19FN4O3S2.C15H16FN3O3S2.H3N/c16-12-7-10(1-2-13(12)19-3-5-25(22)6-4-19)20-9-11(23-15(20)21)8-18-14(17)24;16-13-7-11(19-9-12(8-17-10-23)22-15(19)20)1-2-14(13)18-3-5-24(21)6-4-18;/h1-2,7,11H,3-6,8-9H2,(H3,17,18,24);1-2,7,12H,3-6,8-9H2;1H3/t11-;12-;/m00./s1
InChIKeyQWDPHLNQIVQJRJ-GEYZRWAESA-N
XLogP2.54
TPSA185.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea with MolForge

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Related Compounds

3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 22943614
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
(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
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 126496005
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 10617839
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
[3-[3-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 21026244
N-[2-[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]acetamide
CID 166925912
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 59960314
[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
CID 166925768
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione
CID 158339320

Frequently Asked Questions

What is the IUPAC name of azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The IUPAC name of azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea (CID 158881341) is azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea.
What is the SMILES notation for azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The canonical SMILES for azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is N.NC(=S)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.
What is the InChIKey of azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
The InChIKey is QWDPHLNQIVQJRJ-GEYZRWAESA-N. The full InChI is InChI=1S/C15H19FN4O3S2.C15H16FN3O3S2.H3N/c16-12-7-10(1-2-13(12)19-3-5-25(22)6-4-19)20-9-11(23-15(20)21)8-18-14(17)24;16-13-7-11(19-9-12(8-17-10-23)22-15(19)20)1-2-14(13)18-3-5-24(21)6-4-18;/h1-2,7,11H,3-6,8-9H2,(H3,17,18,24);1-2,7,12H,3-6,8-9H2;1H3/t11-;12-;/m00./s1.
What are the key properties of azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea?
azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea has a molecular weight of 772.95 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea is sourced from PubChem (CID 158881341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).