methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate

C14H14FN3O2S2 — CID 22868893

IUPACmethyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1F)NC(=S)Nc1nccs1
InChIInChI=1S/C14H14FN3O2S2/c1-20-12(19)11(8-9-4-2-3-5-10(9)15)17-13(21)18-14-16-6-7-22-14/h2-7,11H,8H2,1H3,(H2,16,17,18,21)/t11-/m0/s1
InChIKeyFNRHDTUIPKXVPM-NSHDSACASA-N
MW339.42 g/mol
LogP2.35
Rot. Bonds5

About methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate

methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate (PubChem CID 22868893) has the molecular formula C14H14FN3O2S2 and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate
PubChem CID22868893
Molecular FormulaC14H14FN3O2S2
Molecular Weight339.42 g/mol
Exact Mass339.05
IUPAC Namemethyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1F)NC(=S)Nc1nccs1
InChIInChI=1S/C14H14FN3O2S2/c1-20-12(19)11(8-9-4-2-3-5-10(9)15)17-13(21)18-14-16-6-7-22-14/h2-7,11H,8H2,1H3,(H2,16,17,18,21)/t11-/m0/s1
InChIKeyFNRHDTUIPKXVPM-NSHDSACASA-N
XLogP2.35
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 2266097
2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid
CID 151552373
N-(1,3-thiazol-2-ylcarbamothioyl)propanamide
CID 916869
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-fluorobenzoate
CID 3407042
1-[(1R)-1-(2-methoxyphenyl)propyl]-3-(1,3-thiazol-2-yl)urea
CID 51944210
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate
CID 57239408
2-propan-2-yloxy-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
CID 17045791
(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231
[1-(2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]carbamic acid
CID 137352458
methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
N-[(2-methoxyphenyl)methyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 2926552

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate?
The IUPAC name of methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate (CID 22868893) is methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate is COC(=O)[C@H](Cc1ccccc1F)NC(=S)Nc1nccs1.
What is the InChIKey of methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate?
The InChIKey is FNRHDTUIPKXVPM-NSHDSACASA-N. The full InChI is InChI=1S/C14H14FN3O2S2/c1-20-12(19)11(8-9-4-2-3-5-10(9)15)17-13(21)18-14-16-6-7-22-14/h2-7,11H,8H2,1H3,(H2,16,17,18,21)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate?
methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate has a molecular weight of 339.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate is sourced from PubChem (CID 22868893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).