[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid

C16H16FN5O3S2 — CID 139558017

IUPAC[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid
SMILESNC/C(=C/F)Cn1ncn(-c2ncc(-c3ccc(CS(=O)O)cc3)s2)c1=O
InChIInChI=1S/C16H16FN5O3S2/c17-5-12(6-18)8-22-16(23)21(10-20-22)15-19-7-14(26-15)13-3-1-11(2-4-13)9-27(24)25/h1-5,7,10H,6,8-9,18H2,(H,24,25)/b12-5-
InChIKeyWLNPSOFFQQUSBM-XGICHPGQSA-N
MW409.47 g/mol
LogP1.69
Rot. Bonds7

About [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid

[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid (PubChem CID 139558017) has the molecular formula C16H16FN5O3S2 and a molecular weight of 409.47 g/mol. Its IUPAC name is [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid
PubChem CID139558017
Molecular FormulaC16H16FN5O3S2
Molecular Weight409.47 g/mol
Exact Mass409.07
IUPAC Name[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid
SMILESNC/C(=C/F)Cn1ncn(-c2ncc(-c3ccc(CS(=O)O)cc3)s2)c1=O
InChIInChI=1S/C16H16FN5O3S2/c17-5-12(6-18)8-22-16(23)21(10-20-22)15-19-7-14(26-15)13-3-1-11(2-4-13)9-27(24)25/h1-5,7,10H,6,8-9,18H2,(H,24,25)/b12-5-
InChIKeyWLNPSOFFQQUSBM-XGICHPGQSA-N
XLogP1.69
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510742
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510851
1-(1,1-Dioxothiolan-3-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 60448096
1-[3-[Ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 60543093
1-(1-Ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 78874830
3-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea
CID 86947348
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 112825220
(2R)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
CID 132325668
1-(1-Ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea
CID 166252230
1-(4-Methylsulfinylbutan-2-yl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 72113730
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride
CID 139510850
[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride
CID 139558016

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid (CID 139558017) is [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid is NC/C(=C/F)Cn1ncn(-c2ncc(-c3ccc(CS(=O)O)cc3)s2)c1=O.
What is the InChIKey of [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid?
The InChIKey is WLNPSOFFQQUSBM-XGICHPGQSA-N. The full InChI is InChI=1S/C16H16FN5O3S2/c17-5-12(6-18)8-22-16(23)21(10-20-22)15-19-7-14(26-15)13-3-1-11(2-4-13)9-27(24)25/h1-5,7,10H,6,8-9,18H2,(H,24,25)/b12-5-.
What are the key properties of [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid?
[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid has a molecular weight of 409.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 139558017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).