2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide

C21H20N4O3S — CID 4521127

IUPAC2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide
SMILESCOc1ccc(C(C)=NNC(=O)c2ccccc2O)cc1CSc1ncccn1
InChIInChI=1S/C21H20N4O3S/c1-14(24-25-20(27)17-6-3-4-7-18(17)26)15-8-9-19(28-2)16(12-15)13-29-21-22-10-5-11-23-21/h3-12,26H,13H2,1-2H3,(H,25,27)
InChIKeyWQZRHKJPWAJEBF-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.64
Rot. Bonds7

About 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide

2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide (PubChem CID 4521127) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide
PubChem CID4521127
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide
SMILESCOc1ccc(C(C)=NNC(=O)c2ccccc2O)cc1CSc1ncccn1
InChIInChI=1S/C21H20N4O3S/c1-14(24-25-20(27)17-6-3-4-7-18(17)26)15-8-9-19(28-2)16(12-15)13-29-21-22-10-5-11-23-21/h3-12,26H,13H2,1-2H3,(H,25,27)
InChIKeyWQZRHKJPWAJEBF-UHFFFAOYSA-N
XLogP3.64
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 3933047
1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea
CID 7933831
N-[4-[N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide
CID 1039665
1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41294285
2-[5-[(Z)-N-[(5-chloro-2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetic acid
CID 9297810
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-2-fluorobenzamide
CID 9235818
2-chloro-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]pyridine-3-carboxamide
CID 5179011
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 8826111
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-methoxybenzamide
CID 144899093
2-[4-[(Z)-N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9016230
N-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015637
2-methoxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 6152790

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide (CID 4521127) is 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide is COc1ccc(C(C)=NNC(=O)c2ccccc2O)cc1CSc1ncccn1.
What is the InChIKey of 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide?
The InChIKey is WQZRHKJPWAJEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14(24-25-20(27)17-6-3-4-7-18(17)26)15-8-9-19(28-2)16(12-15)13-29-21-22-10-5-11-23-21/h3-12,26H,13H2,1-2H3,(H,25,27).
What are the key properties of 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide?
2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide has a molecular weight of 408.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 4521127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).