3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide

C29H28ClN3O3S — CID 90855467

IUPAC3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCNCCc1cccs1
InChIInChI=1S/C29H28ClN3O3S/c1-20-16-21(19-32-33-29(35)23-9-10-27(34)26(30)18-23)17-25(22-6-3-2-4-7-22)28(20)36-14-13-31-12-11-24-8-5-15-37-24/h2-10,15-19,31,34H,11-14H2,1H3,(H,33,35)/b32-19-
InChIKeyLSWHNDOIKIQINF-MZFJOGFUSA-N
MW534.08 g/mol
LogP6.06
Rot. Bonds11

About 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide (PubChem CID 90855467) has the molecular formula C29H28ClN3O3S and a molecular weight of 534.08 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide
PubChem CID90855467
Molecular FormulaC29H28ClN3O3S
Molecular Weight534.08 g/mol
Exact Mass533.15
IUPAC Name3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCNCCc1cccs1
InChIInChI=1S/C29H28ClN3O3S/c1-20-16-21(19-32-33-29(35)23-9-10-27(34)26(30)18-23)17-25(22-6-3-2-4-7-22)28(20)36-14-13-31-12-11-24-8-5-15-37-24/h2-10,15-19,31,34H,11-14H2,1H3,(H,33,35)/b32-19-
InChIKeyLSWHNDOIKIQINF-MZFJOGFUSA-N
XLogP6.06
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(Z)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 91580492
N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 90697788
3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide
CID 87419237
3-chloro-4-hydroxy-N-[(E)-[3-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethoxy]-5-phenylphenyl]methylideneamino]benzamide
CID 59091844
3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 90718602
3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide
CID 59092688
3-chloro-N-[(E)-[4-[2-[2-(3,4-dichlorophenyl)ethylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide;molecular hydrogen
CID 172918059
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-4-hydroxy-N-[[4-(3-phenoxyprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514576
N-[(E)-[3-bromo-4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethoxy]-5-methylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091896
3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092114
3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 90971388

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide (CID 90855467) is 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCNCCc1cccs1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is LSWHNDOIKIQINF-MZFJOGFUSA-N. The full InChI is InChI=1S/C29H28ClN3O3S/c1-20-16-21(19-32-33-29(35)23-9-10-27(34)26(30)18-23)17-25(22-6-3-2-4-7-22)28(20)36-14-13-31-12-11-24-8-5-15-37-24/h2-10,15-19,31,34H,11-14H2,1H3,(H,33,35)/b32-19-.
What are the key properties of 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 534.08 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 90855467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).