3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C15H16ClFN4O4S — CID 155339541

IUPAC3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCNC(=S)N(C)C(=O)Nc1cc(C2=NOC(C)(C(=O)O)C2)c(Cl)cc1F
InChIInChI=1S/C15H16ClFN4O4S/c1-15(12(22)23)6-11(20-25-15)7-4-10(9(17)5-8(7)16)19-13(24)21(3)14(26)18-2/h4-5H,6H2,1-3H3,(H,18,26)(H,19,24)(H,22,23)
InChIKeyMOIBRISFBWTIRU-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.41
Rot. Bonds3

About 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 155339541) has the molecular formula C15H16ClFN4O4S and a molecular weight of 402.84 g/mol. Its IUPAC name is 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID155339541
Molecular FormulaC15H16ClFN4O4S
Molecular Weight402.84 g/mol
Exact Mass402.06
IUPAC Name3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCNC(=S)N(C)C(=O)Nc1cc(C2=NOC(C)(C(=O)O)C2)c(Cl)cc1F
InChIInChI=1S/C15H16ClFN4O4S/c1-15(12(22)23)6-11(20-25-15)7-4-10(9(17)5-8(7)16)19-13(24)21(3)14(26)18-2/h4-5H,6H2,1-3H3,(H,18,26)(H,19,24)(H,22,23)
InChIKeyMOIBRISFBWTIRU-UHFFFAOYSA-N
XLogP2.41
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 155339541) is 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CNC(=S)N(C)C(=O)Nc1cc(C2=NOC(C)(C(=O)O)C2)c(Cl)cc1F.
What is the InChIKey of 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is MOIBRISFBWTIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O4S/c1-15(12(22)23)6-11(20-25-15)7-4-10(9(17)5-8(7)16)19-13(24)21(3)14(26)18-2/h4-5H,6H2,1-3H3,(H,18,26)(H,19,24)(H,22,23).
What are the key properties of 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 402.84 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 155339541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).