4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate

C15H11ClN3O4S- — CID 135840093

IUPAC4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
SMILESC=CCn1c(O)c(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(=O)[nH]c1=S
InChIInChI=1S/C15H12ClN3O4S/c1-2-5-19-13(21)9(12(20)18-15(19)24)7-17-11-6-8(14(22)23)3-4-10(11)16/h2-4,6-7,21H,1,5H2,(H,22,23)(H,18,20,24)/p-1/b17-7+
InChIKeyPZPROSVHKCZISH-REZTVBANSA-M
MW364.79 g/mol
LogP1.56
Rot. Bonds5

About 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate

4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate (PubChem CID 135840093) has the molecular formula C15H11ClN3O4S- and a molecular weight of 364.79 g/mol. Its IUPAC name is 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
PubChem CID135840093
Molecular FormulaC15H11ClN3O4S-
Molecular Weight364.79 g/mol
Exact Mass364.02
IUPAC Name4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
SMILESC=CCn1c(O)c(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(=O)[nH]c1=S
InChIInChI=1S/C15H12ClN3O4S/c1-2-5-19-13(21)9(12(20)18-15(19)24)7-17-11-6-8(14(22)23)3-4-10(11)16/h2-4,6-7,21H,1,5H2,(H,22,23)(H,18,20,24)/p-1/b17-7+
InChIKeyPZPROSVHKCZISH-REZTVBANSA-M
XLogP1.56
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate
CID 135784287
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784234
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
CID 3928481
5-[(5-chloro-2-oxo-3-phenylimidazol-4-ylidene)methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136654225
8'-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4895536
6-hydroxy-5-(imidazol-4-ylidenemethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136628713
N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1397609
5-[(2-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844564
5-[[2-(4-chlorophenyl)indol-3-ylidene]methyl]-6-hydroxy-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136627717

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate?
The IUPAC name of 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate (CID 135840093) is 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate.
What is the SMILES notation for 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate?
The canonical SMILES for 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate is C=CCn1c(O)c(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(=O)[nH]c1=S.
What is the InChIKey of 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate?
The InChIKey is PZPROSVHKCZISH-REZTVBANSA-M. The full InChI is InChI=1S/C15H12ClN3O4S/c1-2-5-19-13(21)9(12(20)18-15(19)24)7-17-11-6-8(14(22)23)3-4-10(11)16/h2-4,6-7,21H,1,5H2,(H,22,23)(H,18,20,24)/p-1/b17-7+.
What are the key properties of 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate?
4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate has a molecular weight of 364.79 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 135840093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).