2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

C16H16FN5O3S2 — CID 139510851

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1
InChIInChI=1S/C16H16FN5O3S2/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18/h2-6,8,10H,7,9,18H2,1H3/b11-6-
InChIKeyOXPPZXGMXOEUJW-WDZFZDKYSA-N
MW409.47 g/mol
LogP1.37
Rot. Bonds6

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (PubChem CID 139510851) has the molecular formula C16H16FN5O3S2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
PubChem CID139510851
Molecular FormulaC16H16FN5O3S2
Molecular Weight409.47 g/mol
Exact Mass409.07
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1
InChIInChI=1S/C16H16FN5O3S2/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18/h2-6,8,10H,7,9,18H2,1H3/b11-6-
InChIKeyOXPPZXGMXOEUJW-WDZFZDKYSA-N
XLogP1.37
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-(3-Fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20829921
1-[2-(2-Ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
CID 87771482
5-[(3-Fluoro-4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine
CID 90837259
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
1-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 60448063
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-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 78874834
3-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea
CID 86947348
1-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 112825214
(2R)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
CID 132325668
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 132329183

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 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) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is CS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The InChIKey is OXPPZXGMXOEUJW-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H16FN5O3S2/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18/h2-6,8,10H,7,9,18H2,1H3/b11-6-.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one has a molecular weight of 409.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).