2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid

C13H15FN4O2S — CID 146384456

IUPAC2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid
SMILESC/N=C/N=C/C(=C/c1cnc(F)nc1)SC(C)(C)C(=O)O
InChIInChI=1S/C13H15FN4O2S/c1-13(2,11(19)20)21-10(7-16-8-15-3)4-9-5-17-12(14)18-6-9/h4-8H,1-3H3,(H,19,20)/b10-4-,15-8+,16-7+
InChIKeyDWBYEKQWHOETEF-SNAWRWFFSA-N
MW310.35 g/mol
LogP2.28
Rot. Bonds6

About 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid

2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 146384456) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID146384456
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid
SMILESC/N=C/N=C/C(=C/c1cnc(F)nc1)SC(C)(C)C(=O)O
InChIInChI=1S/C13H15FN4O2S/c1-13(2,11(19)20)21-10(7-16-8-15-3)4-9-5-17-12(14)18-6-9/h4-8H,1-3H3,(H,19,20)/b10-4-,15-8+,16-7+
InChIKeyDWBYEKQWHOETEF-SNAWRWFFSA-N
XLogP2.28
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid (CID 146384456) is 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid is C/N=C/N=C/C(=C/c1cnc(F)nc1)SC(C)(C)C(=O)O.
What is the InChIKey of 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is DWBYEKQWHOETEF-SNAWRWFFSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-13(2,11(19)20)21-10(7-16-8-15-3)4-9-5-17-12(14)18-6-9/h4-8H,1-3H3,(H,19,20)/b10-4-,15-8+,16-7+.
What are the key properties of 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid?
2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(2-fluoropyrimidin-5-yl)-3-(methyliminomethylimino)prop-1-en-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 146384456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).