N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide

C20H17FN4O3S — CID 1397609

IUPACN-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C20H17FN4O3S/c1-12(26)23-16-8-6-15(7-9-16)22-10-17-18(27)24-20(29)25(19(17)28)11-13-2-4-14(21)5-3-13/h2-10,28H,11H2,1H3,(H,23,26)(H,24,27,29)/b22-10+
InChIKeyMTLCAAQCMDTUNQ-LSHDLFTRSA-N
MW412.45 g/mol
LogP3.51
Rot. Bonds5

About N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide

N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide (PubChem CID 1397609) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
PubChem CID1397609
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC NameN-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C20H17FN4O3S/c1-12(26)23-16-8-6-15(7-9-16)22-10-17-18(27)24-20(29)25(19(17)28)11-13-2-4-14(21)5-3-13/h2-10,28H,11H2,1H3,(H,23,26)(H,24,27,29)/b22-10+
InChIKeyMTLCAAQCMDTUNQ-LSHDLFTRSA-N
XLogP3.51
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.51
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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Related Compounds

1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071
N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1389847
N-[4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]phenyl]acetamide
CID 3279876
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4563166
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135481406
6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 166435355
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135821968
N-[4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]phenyl]acetamide
CID 136996107
N-[4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]phenyl]acetamide
CID 137068987
5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135504610

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide (CID 1397609) is N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide is CC(=O)Nc1ccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The InChIKey is MTLCAAQCMDTUNQ-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-12(26)23-16-8-6-15(7-9-16)22-10-17-18(27)24-20(29)25(19(17)28)11-13-2-4-14(21)5-3-13/h2-10,28H,11H2,1H3,(H,23,26)(H,24,27,29)/b22-10+.
What are the key properties of N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide?
N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide has a molecular weight of 412.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide is sourced from PubChem (CID 1397609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).