N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide

C18H13ClFN3O3S — CID 88980218

IUPACN-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide
SMILESC=S(=O)(c1ccc(Cl)cc1)n1cc(F)c(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C18H13ClFN3O3S/c1-27(26,14-9-7-13(19)8-10-14)23-11-15(20)16(22-18(23)25)21-17(24)12-5-3-2-4-6-12/h2-11H,1H2,(H,21,22,24,25)
InChIKeyRWBMCDFXYCCICQ-UHFFFAOYSA-N
MW405.84 g/mol
LogP2.83
Rot. Bonds4

About N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide

N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide (PubChem CID 88980218) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide
PubChem CID88980218
Molecular FormulaC18H13ClFN3O3S
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC NameN-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide
SMILESC=S(=O)(c1ccc(Cl)cc1)n1cc(F)c(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C18H13ClFN3O3S/c1-27(26,14-9-7-13(19)8-10-14)23-11-15(20)16(22-18(23)25)21-17(24)12-5-3-2-4-6-12/h2-11H,1H2,(H,21,22,24,25)
InChIKeyRWBMCDFXYCCICQ-UHFFFAOYSA-N
XLogP2.83
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 58138421
N-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxopyrimidin-4-yl]benzamide
CID 58138428
4-chloro-N-[6-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxo-1H-pyrimidin-4-yl]benzamide
CID 66972080
N-(1-benzenesulfonyl-5-fluoro-2-oxo-1,2-dihydro-pyrimidin-4-yl)-benzamide
CID 66973544
4-chloro-1-N-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxopyrimidin-4-yl]benzene-1,2-dicarboxamide
CID 66973631
4-chloro-N-[1-(4-chlorobenzenesulfonyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]benzamide
CID 66973638
N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 123519902
N-[1-(4-chlorophenyl)sulfinyl-5-fluoro-2-oxopyrimidin-4-yl]benzamide
CID 124031158
N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]benzamide
CID 144134925
N-[1-(4-chlorophenyl)sulfinyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 144134931
N-(5-fluoro-2-oxo-1-phenylsulfanylpyrimidin-4-yl)benzamide
CID 144134934
N-[N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]benzamide
CID 4486833

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide (CID 88980218) is N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide is C=S(=O)(c1ccc(Cl)cc1)n1cc(F)c(NC(=O)c2ccccc2)nc1=O.
What is the InChIKey of N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is RWBMCDFXYCCICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c1-27(26,14-9-7-13(19)8-10-14)23-11-15(20)16(22-18(23)25)21-17(24)12-5-3-2-4-6-12/h2-11H,1H2,(H,21,22,24,25).
What are the key properties of N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 405.84 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 88980218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).