methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate

C13H9F5N4O3S2 — CID 10741174

IUPACmethyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C13H9F5N4O3S2/c1-25-10(23)4(19-11(24)20-12-21-22-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,22,26)(H2,19,20,21,24)/t4-/m0/s1
InChIKeyVRUQBYFWLGFKCL-BYPYZUCNSA-N
MW428.36 g/mol
LogP2.80
Rot. Bonds5

About methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate

methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate (PubChem CID 10741174) has the molecular formula C13H9F5N4O3S2 and a molecular weight of 428.36 g/mol. Its IUPAC name is methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate
PubChem CID10741174
Molecular FormulaC13H9F5N4O3S2
Molecular Weight428.36 g/mol
Exact Mass428.00
IUPAC Namemethyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C13H9F5N4O3S2/c1-25-10(23)4(19-11(24)20-12-21-22-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,22,26)(H2,19,20,21,24)/t4-/m0/s1
InChIKeyVRUQBYFWLGFKCL-BYPYZUCNSA-N
XLogP2.80
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate (CID 10741174) is methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate is COC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate?
The InChIKey is VRUQBYFWLGFKCL-BYPYZUCNSA-N. The full InChI is InChI=1S/C13H9F5N4O3S2/c1-25-10(23)4(19-11(24)20-12-21-22-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,22,26)(H2,19,20,21,24)/t4-/m0/s1.
What are the key properties of methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate?
methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate has a molecular weight of 428.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate is sourced from PubChem (CID 10741174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).