2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide

C26H24BrN3OS2 — CID 5182795

IUPAC2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1
InChIInChI=1S/C26H24BrN3OS2/c1-3-18-6-5-7-19(4-2)25(18)30-24(31)16-32-26-29-22-13-12-21(14-23(22)33-26)28-15-17-8-10-20(27)11-9-17/h5-15H,3-4,16H2,1-2H3,(H,30,31)/b28-15+
InChIKeyHHEZNAVPDYORDE-RWPZCVJISA-N
MW538.54 g/mol
LogP7.66
Rot. Bonds8

About 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide

2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 5182795) has the molecular formula C26H24BrN3OS2 and a molecular weight of 538.54 g/mol. Its IUPAC name is 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
PubChem CID5182795
Molecular FormulaC26H24BrN3OS2
Molecular Weight538.54 g/mol
Exact Mass537.05
IUPAC Name2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1
InChIInChI=1S/C26H24BrN3OS2/c1-3-18-6-5-7-19(4-2)25(18)30-24(31)16-32-26-29-22-13-12-21(14-23(22)33-26)28-15-17-8-10-20(27)11-9-17/h5-15H,3-4,16H2,1-2H3,(H,30,31)/b28-15+
InChIKeyHHEZNAVPDYORDE-RWPZCVJISA-N
XLogP7.66
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 94848727
N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 5035813
N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1035131
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135819194
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 137034971
2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136832413
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3961771
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3923550
2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 3349045

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide (CID 5182795) is 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1.
What is the InChIKey of 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is HHEZNAVPDYORDE-RWPZCVJISA-N. The full InChI is InChI=1S/C26H24BrN3OS2/c1-3-18-6-5-7-19(4-2)25(18)30-24(31)16-32-26-29-22-13-12-21(14-23(22)33-26)28-15-17-8-10-20(27)11-9-17/h5-15H,3-4,16H2,1-2H3,(H,30,31)/b28-15+.
What are the key properties of 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 538.54 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 5182795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).