N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide

C24H18BrN5O3S — CID 4640177

IUPACN'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
SMILESO=C(NN=Cc1cc(OCc2ccccc2)ccc1Br)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C24H18BrN5O3S/c25-20-12-11-19(33-15-16-7-3-1-4-8-16)13-18(20)14-26-28-22(32)21(31)27-24-30-29-23(34-24)17-9-5-2-6-10-17/h1-14H,15H2,(H,28,32)(H,27,30,31)
InChIKeySPCQTQUEVJZJRC-UHFFFAOYSA-N
MW536.41 g/mol
LogP4.64
Rot. Bonds7

About N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide

N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide (PubChem CID 4640177) has the molecular formula C24H18BrN5O3S and a molecular weight of 536.41 g/mol. Its IUPAC name is N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide.

Molecular Properties

Compound NameN'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
PubChem CID4640177
Molecular FormulaC24H18BrN5O3S
Molecular Weight536.41 g/mol
Exact Mass535.03
IUPAC NameN'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
SMILESO=C(NN=Cc1cc(OCc2ccccc2)ccc1Br)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C24H18BrN5O3S/c25-20-12-11-19(33-15-16-7-3-1-4-8-16)13-18(20)14-26-28-22(32)21(31)27-24-30-29-23(34-24)17-9-5-2-6-10-17/h1-14H,15H2,(H,28,32)(H,27,30,31)
InChIKeySPCQTQUEVJZJRC-UHFFFAOYSA-N
XLogP4.64
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 136782190
N'-[(E)-(2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 135678785
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 135615229
N-[(E)-(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 6874271
N'-[(Z)-1H-indol-3-ylmethylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 136697606
N'-[(4-chlorophenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 3709112
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 6261906
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 3740973
[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3841025
N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6874050
[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3857294
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)propanamide
CID 171979500

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide?
The IUPAC name of N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide (CID 4640177) is N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide.
What is the SMILES notation for N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide?
The canonical SMILES for N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide is O=C(NN=Cc1cc(OCc2ccccc2)ccc1Br)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide?
The InChIKey is SPCQTQUEVJZJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O3S/c25-20-12-11-19(33-15-16-7-3-1-4-8-16)13-18(20)14-26-28-22(32)21(31)27-24-30-29-23(34-24)17-9-5-2-6-10-17/h1-14H,15H2,(H,28,32)(H,27,30,31).
What are the key properties of N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide?
N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide has a molecular weight of 536.41 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromo-5-phenylmethoxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide is sourced from PubChem (CID 4640177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).