4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

C23H18BrN3O3S2 — CID 2359364

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(Br)c1O
InChIInChI=1S/C23H18BrN3O3S2/c1-30-19-11-15(10-17(24)21(19)28)12-25-27-22(29)16-8-6-14(7-9-16)13-31-23-26-18-4-2-3-5-20(18)32-23/h2-12,28H,13H2,1H3,(H,27,29)
InChIKeyJRWVOXWKPQAYDC-UHFFFAOYSA-N
MW528.45 g/mol
LogP5.83
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 2359364) has the molecular formula C23H18BrN3O3S2 and a molecular weight of 528.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID2359364
Molecular FormulaC23H18BrN3O3S2
Molecular Weight528.45 g/mol
Exact Mass527.00
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(Br)c1O
InChIInChI=1S/C23H18BrN3O3S2/c1-30-19-11-15(10-17(24)21(19)28)12-25-27-22(29)16-8-6-14(7-9-16)13-31-23-26-18-4-2-3-5-20(18)32-23/h2-12,28H,13H2,1H3,(H,27,29)
InChIKeyJRWVOXWKPQAYDC-UHFFFAOYSA-N
XLogP5.83
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6902283
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3933177
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135606100
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135558419
[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 2424474
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
CID 136772575
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991308
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 2359364) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1cc(C=NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(Br)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is JRWVOXWKPQAYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S2/c1-30-19-11-15(10-17(24)21(19)28)12-25-27-22(29)16-8-6-14(7-9-16)13-31-23-26-18-4-2-3-5-20(18)32-23/h2-12,28H,13H2,1H3,(H,27,29).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 528.45 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 2359364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).