2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium

C15H21FN5O3S+ — CID 143963421

IUPAC2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium
SMILESCOC(=S)NC[C@H]1CN(c2ccc(/[N+](=C/N)CCN)c(F)c2)C(=O)O1
InChIInChI=1S/C15H20FN5O3S/c1-23-14(25)19-7-11-8-21(15(22)24-11)10-2-3-13(12(16)6-10)20(9-18)5-4-17/h2-3,6,9,11,18H,4-5,7-8,17H2,1H3,(H,19,25)/p+1/t11-/m0/s1
InChIKeyVKMVKNYNPHBYIA-NSHDSACASA-O
MW370.43 g/mol
LogP0.26
Rot. Bonds6

About 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium

2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium (PubChem CID 143963421) has the molecular formula C15H21FN5O3S+ and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium.

Molecular Properties

Compound Name2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium
PubChem CID143963421
Molecular FormulaC15H21FN5O3S+
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Name2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium
SMILESCOC(=S)NC[C@H]1CN(c2ccc(/[N+](=C/N)CCN)c(F)c2)C(=O)O1
InChIInChI=1S/C15H20FN5O3S/c1-23-14(25)19-7-11-8-21(15(22)24-11)10-2-3-13(12(16)6-10)20(9-18)5-4-17/h2-3,6,9,11,18H,4-5,7-8,17H2,1H3,(H,19,25)/p+1/t11-/m0/s1
InChIKeyVKMVKNYNPHBYIA-NSHDSACASA-O
XLogP0.26
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[[3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 85140794
O-methyl N-[[(5S)-3-[4-[4-(cyanomethylsulfonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713323
O-methyl N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 90959567
O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713317
O-methyl N-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 21026269
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
O-methyl N-[[(5S)-3-[3-fluoro-4-(2-thiomorpholin-4-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 10048277
O-methyl N-[[(5S)-3-[3-fluoro-4-[1-(2-oxopropanoyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139015
O-methyl N-[[(5S)-3-[3-fluoro-4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 16655235
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium?
The IUPAC name of 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium (CID 143963421) is 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium.
What is the SMILES notation for 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium?
The canonical SMILES for 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium is COC(=S)NC[C@H]1CN(c2ccc(/[N+](=C/N)CCN)c(F)c2)C(=O)O1.
What is the InChIKey of 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium?
The InChIKey is VKMVKNYNPHBYIA-NSHDSACASA-O. The full InChI is InChI=1S/C15H20FN5O3S/c1-23-14(25)19-7-11-8-21(15(22)24-11)10-2-3-13(12(16)6-10)20(9-18)5-4-17/h2-3,6,9,11,18H,4-5,7-8,17H2,1H3,(H,19,25)/p+1/t11-/m0/s1.
What are the key properties of 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium?
2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium has a molecular weight of 370.43 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-(aminomethylidene)-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]azanium is sourced from PubChem (CID 143963421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).