N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide

C27H26N4O3S2 — CID 6890008

IUPACN-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1CSc1nnc(C)s1
InChIInChI=1S/C27H26N4O3S2/c1-18-4-6-20(7-5-18)16-34-24-11-9-22(10-12-24)26(32)30-28-15-21-8-13-25(33-3)23(14-21)17-35-27-31-29-19(2)36-27/h4-15H,16-17H2,1-3H3,(H,30,32)/b28-15+
InChIKeyLFGUPLDFRWOWSE-RWPZCVJISA-N
MW518.66 g/mol
LogP5.80
Rot. Bonds10

About N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide

N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide (PubChem CID 6890008) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
PubChem CID6890008
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC NameN-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1CSc1nnc(C)s1
InChIInChI=1S/C27H26N4O3S2/c1-18-4-6-20(7-5-18)16-34-24-11-9-22(10-12-24)26(32)30-28-15-21-8-13-25(33-3)23(14-21)17-35-27-31-29-19(2)36-27/h4-15H,16-17H2,1-3H3,(H,30,32)/b28-15+
InChIKeyLFGUPLDFRWOWSE-RWPZCVJISA-N
XLogP5.80
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6282245
4-ethoxy-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29148864
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3808987
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3797767
4-amino-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 78518160
4-amino-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 7650399
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide?
The IUPAC name of N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide (CID 6890008) is N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide.
What is the SMILES notation for N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide?
The canonical SMILES for N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1CSc1nnc(C)s1.
What is the InChIKey of N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide?
The InChIKey is LFGUPLDFRWOWSE-RWPZCVJISA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-18-4-6-20(7-5-18)16-34-24-11-9-22(10-12-24)26(32)30-28-15-21-8-13-25(33-3)23(14-21)17-35-27-31-29-19(2)36-27/h4-15H,16-17H2,1-3H3,(H,30,32)/b28-15+.
What are the key properties of N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide?
N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide has a molecular weight of 518.66 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide is sourced from PubChem (CID 6890008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).