N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide

C16H17ClN4O3S — CID 135493390

IUPACN-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
SMILESCCCCC(=O)N/N=C/c1c(O)n(-c2ccccc2Cl)c(=S)[nH]c1=O
InChIInChI=1S/C16H17ClN4O3S/c1-2-3-8-13(22)20-18-9-10-14(23)19-16(25)21(15(10)24)12-7-5-4-6-11(12)17/h4-7,9,24H,2-3,8H2,1H3,(H,20,22)(H,19,23,25)/b18-9+
InChIKeyGEOWDFDRLCKRJB-GIJQJNRQSA-N
MW380.86 g/mol
LogP2.89
Rot. Bonds6

About N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide

N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide (PubChem CID 135493390) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide.

Molecular Properties

Compound NameN-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
PubChem CID135493390
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC NameN-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
SMILESCCCCC(=O)N/N=C/c1c(O)n(-c2ccccc2Cl)c(=S)[nH]c1=O
InChIInChI=1S/C16H17ClN4O3S/c1-2-3-8-13(22)20-18-9-10-14(23)19-16(25)21(15(10)24)12-7-5-4-6-11(12)17/h4-7,9,24H,2-3,8H2,1H3,(H,20,22)(H,19,23,25)/b18-9+
InChIKeyGEOWDFDRLCKRJB-GIJQJNRQSA-N
XLogP2.89
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
N-[(Z)-[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135650695
N-[(E)-(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]pentanamide
CID 135498901
1-(2-chlorophenyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3785199
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985
5-[(2-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844564
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1385246
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 2024283

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide?
The IUPAC name of N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide (CID 135493390) is N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide.
What is the SMILES notation for N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide?
The canonical SMILES for N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide is CCCCC(=O)N/N=C/c1c(O)n(-c2ccccc2Cl)c(=S)[nH]c1=O.
What is the InChIKey of N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide?
The InChIKey is GEOWDFDRLCKRJB-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c1-2-3-8-13(22)20-18-9-10-14(23)19-16(25)21(15(10)24)12-7-5-4-6-11(12)17/h4-7,9,24H,2-3,8H2,1H3,(H,20,22)(H,19,23,25)/b18-9+.
What are the key properties of N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide?
N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide has a molecular weight of 380.86 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide is sourced from PubChem (CID 135493390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).