(2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid

C17H18FN3O4S — CID 135910907

IUPAC(2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](/N=C/c1c(O)n(-c2ccc(F)cc2)c(=S)[nH]c1=O)C(=O)O
InChIInChI=1S/C17H18FN3O4S/c1-3-9(2)13(16(24)25)19-8-12-14(22)20-17(26)21(15(12)23)11-6-4-10(18)5-7-11/h4-9,13,23H,3H2,1-2H3,(H,24,25)(H,20,22,26)/b19-8+/t9-,13-/m0/s1
InChIKeyOTHHPLCAVBXJNQ-CNZTYBQJSA-N
MW379.41 g/mol
LogP2.66
Rot. Bonds6

About (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid

(2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid (PubChem CID 135910907) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid
PubChem CID135910907
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name(2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](/N=C/c1c(O)n(-c2ccc(F)cc2)c(=S)[nH]c1=O)C(=O)O
InChIInChI=1S/C17H18FN3O4S/c1-3-9(2)13(16(24)25)19-8-12-14(22)20-17(26)21(15(12)23)11-6-4-10(18)5-7-11/h4-9,13,23H,3H2,1-2H3,(H,24,25)(H,20,22,26)/b19-8+/t9-,13-/m0/s1
InChIKeyOTHHPLCAVBXJNQ-CNZTYBQJSA-N
XLogP2.66
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid (CID 135910907) is (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](/N=C/c1c(O)n(-c2ccc(F)cc2)c(=S)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid?
The InChIKey is OTHHPLCAVBXJNQ-CNZTYBQJSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c1-3-9(2)13(16(24)25)19-8-12-14(22)20-17(26)21(15(12)23)11-6-4-10(18)5-7-11/h4-9,13,23H,3H2,1-2H3,(H,24,25)(H,20,22,26)/b19-8+/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid?
(2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid has a molecular weight of 379.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-methylpentanoic acid is sourced from PubChem (CID 135910907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).