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

C19H14FN3O4S — CID 135784193

IUPAC3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid
SMILESCc1c(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cccc1C(=O)O
InChIInChI=1S/C19H14FN3O4S/c1-10-13(18(26)27)3-2-4-15(10)21-9-14-16(24)22-19(28)23(17(14)25)12-7-5-11(20)6-8-12/h2-9,25H,1H3,(H,26,27)(H,22,24,28)/b21-9+
InChIKeyWMINAMSESPPKDG-ZVBGSRNCSA-N
MW399.40 g/mol
LogP3.50
Rot. Bonds4

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

3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid (PubChem CID 135784193) has the molecular formula C19H14FN3O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid
PubChem CID135784193
Molecular FormulaC19H14FN3O4S
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC Name3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid
SMILESCc1c(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cccc1C(=O)O
InChIInChI=1S/C19H14FN3O4S/c1-10-13(18(26)27)3-2-4-15(10)21-9-14-16(24)22-19(28)23(17(14)25)12-7-5-11(20)6-8-12/h2-9,25H,1H3,(H,26,27)(H,22,24,28)/b21-9+
InChIKeyWMINAMSESPPKDG-ZVBGSRNCSA-N
XLogP3.50
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.50
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)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840070
5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135784170
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877
1-(4-fluorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844632
1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144816
methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate
CID 135784287
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844567
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144872
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075
1-(4-fluorophenyl)-6-hydroxy-5-[(2-pyrrolidin-1-ylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 3555866
1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[(2-sulfanylphenyl)iminomethyl]pyrimidin-4-one
CID 5201992

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid (CID 135784193) is 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid is Cc1c(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cccc1C(=O)O.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid?
The InChIKey is WMINAMSESPPKDG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H14FN3O4S/c1-10-13(18(26)27)3-2-4-15(10)21-9-14-16(24)22-19(28)23(17(14)25)12-7-5-11(20)6-8-12/h2-9,25H,1H3,(H,26,27)(H,22,24,28)/b21-9+.
What are the key properties of 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid?
3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid has a molecular weight of 399.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid is sourced from PubChem (CID 135784193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).