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

C23H18BrN3O2S2 — CID 94848727

IUPAC2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Br)cc4)cc3s2)cc1
InChIInChI=1S/C23H18BrN3O2S2/c1-29-19-9-6-17(7-10-19)26-22(28)14-30-23-27-20-11-8-18(12-21(20)31-23)25-13-15-2-4-16(24)5-3-15/h2-13H,14H2,1H3,(H,26,28)/b25-13+
InChIKeyVQAJHJDUDNARSM-DHRITJCHSA-N
MW512.45 g/mol
LogP6.55
Rot. Bonds7

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

2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 94848727) has the molecular formula C23H18BrN3O2S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID94848727
Molecular FormulaC23H18BrN3O2S2
Molecular Weight512.45 g/mol
Exact Mass511.00
IUPAC Name2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Br)cc4)cc3s2)cc1
InChIInChI=1S/C23H18BrN3O2S2/c1-29-19-9-6-17(7-10-19)26-22(28)14-30-23-27-20-11-8-18(12-21(20)31-23)25-13-15-2-4-16(24)5-3-15/h2-13H,14H2,1H3,(H,26,28)/b25-13+
InChIKeyVQAJHJDUDNARSM-DHRITJCHSA-N
XLogP6.55
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-diethylphenyl)acetamide
CID 5182795
methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3961771
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135819194
2-[4-[(4-bromophenyl)iminomethyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 94832076
2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 135592211
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 102366945
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 99654998
2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135845975
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
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-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 94848727) is 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc(Br)cc4)cc3s2)cc1.
What is the InChIKey of 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is VQAJHJDUDNARSM-DHRITJCHSA-N. The full InChI is InChI=1S/C23H18BrN3O2S2/c1-29-19-9-6-17(7-10-19)26-22(28)14-30-23-27-20-11-8-18(12-21(20)31-23)25-13-15-2-4-16(24)5-3-15/h2-13H,14H2,1H3,(H,26,28)/b25-13+.
What are the key properties of 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 512.45 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 94848727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).