5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide

C15H15ClN4O5S — CID 137266611

IUPAC5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
SMILESCOCCn1c(O)c(/C=N\NC(=O)c2cc(Cl)ccc2O)c(=O)[nH]c1=S
InChIInChI=1S/C15H15ClN4O5S/c1-25-5-4-20-14(24)10(12(22)18-15(20)26)7-17-19-13(23)9-6-8(16)2-3-11(9)21/h2-3,6-7,21,24H,4-5H2,1H3,(H,19,23)(H,18,22,26)/b17-7-
InChIKeyQWJMAFCSICASKL-IDUWFGFVSA-N
MW398.83 g/mol
LogP1.38
Rot. Bonds6

About 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide

5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide (PubChem CID 137266611) has the molecular formula C15H15ClN4O5S and a molecular weight of 398.83 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
PubChem CID137266611
Molecular FormulaC15H15ClN4O5S
Molecular Weight398.83 g/mol
Exact Mass398.05
IUPAC Name5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
SMILESCOCCn1c(O)c(/C=N\NC(=O)c2cc(Cl)ccc2O)c(=O)[nH]c1=S
InChIInChI=1S/C15H15ClN4O5S/c1-25-5-4-20-14(24)10(12(22)18-15(20)26)7-17-19-13(23)9-6-8(16)2-3-11(9)21/h2-3,6-7,21,24H,4-5H2,1H3,(H,19,23)(H,18,22,26)/b17-7-
InChIKeyQWJMAFCSICASKL-IDUWFGFVSA-N
XLogP1.38
TPSA128.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135469819
5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 4852049
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 166435355
5-chloro-2-hydroxy-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 9297823
5-chloro-2-hydroxy-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide
CID 9297976
5-chloro-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 5057069
5-chloro-2-hydroxy-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 749495
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135420801
ethyl 3-[[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-1-benzofuran-2-carboxylate
CID 4848977
5-chloro-2-hydroxy-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 5044456
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135469715

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?
The IUPAC name of 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide (CID 137266611) is 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?
The canonical SMILES for 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide is COCCn1c(O)c(/C=N\NC(=O)c2cc(Cl)ccc2O)c(=O)[nH]c1=S.
What is the InChIKey of 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?
The InChIKey is QWJMAFCSICASKL-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H15ClN4O5S/c1-25-5-4-20-14(24)10(12(22)18-15(20)26)7-17-19-13(23)9-6-8(16)2-3-11(9)21/h2-3,6-7,21,24H,4-5H2,1H3,(H,19,23)(H,18,22,26)/b17-7-.
What are the key properties of 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?
5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide has a molecular weight of 398.83 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-N-[(Z)-[6-hydroxy-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 137266611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).