5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide

C26H26ClN3O3S — CID 77403292

IUPAC5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide
SMILESCc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CSCCO)c2)cc1C
InChIInChI=1S/C26H26ClN3O3S/c1-17-6-7-19(12-18(17)2)15-28-30-26(33)23-14-22(27)8-9-24(23)29-25(32)21-5-3-4-20(13-21)16-34-11-10-31/h3-9,12-15,31H,10-11,16H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyDYXHWCPPJKFXEC-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.20
Rot. Bonds9

About 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide

5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide (PubChem CID 77403292) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide
PubChem CID77403292
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide
SMILESCc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CSCCO)c2)cc1C
InChIInChI=1S/C26H26ClN3O3S/c1-17-6-7-19(12-18(17)2)15-28-30-26(33)23-14-22(27)8-9-24(23)29-25(32)21-5-3-4-20(13-21)16-34-11-10-31/h3-9,12-15,31H,10-11,16H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyDYXHWCPPJKFXEC-UHFFFAOYSA-N
XLogP5.20
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide
CID 23108086
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66638739
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-pyrrolidin-1-ylbenzamide
CID 23108229
5-(4-fluorobutoxy)-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107408
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 123860014
5-chloro-2-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 136614363
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66640870
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66638250
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107569
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 23107462
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide (CID 77403292) is 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide is Cc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CSCCO)c2)cc1C.
What is the InChIKey of 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide?
The InChIKey is DYXHWCPPJKFXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-17-6-7-19(12-18(17)2)15-28-30-26(33)23-14-22(27)8-9-24(23)29-25(32)21-5-3-4-20(13-21)16-34-11-10-31/h3-9,12-15,31H,10-11,16H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide?
5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide has a molecular weight of 496.03 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 77403292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).