4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide

C24H21N3O3S2 — CID 136772575

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(O)c1
InChIInChI=1S/C24H21N3O3S2/c1-15(19-12-11-18(30-2)13-21(19)28)26-27-23(29)17-9-7-16(8-10-17)14-31-24-25-20-5-3-4-6-22(20)32-24/h3-13,28H,14H2,1-2H3,(H,27,29)/b26-15-
InChIKeyGIWZVGTXOKWVAE-YSMPRRRNSA-N
MW463.58 g/mol
LogP5.46
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide (PubChem CID 136772575) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
PubChem CID136772575
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(O)c1
InChIInChI=1S/C24H21N3O3S2/c1-15(19-12-11-18(30-2)13-21(19)28)26-27-23(29)17-9-7-16(8-10-17)14-31-24-25-20-5-3-4-6-22(20)32-24/h3-13,28H,14H2,1-2H3,(H,27,29)/b26-15-
InChIKeyGIWZVGTXOKWVAE-YSMPRRRNSA-N
XLogP5.46
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methoxybenzamide
CID 135738429
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364
4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
CID 135752121
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 16556025
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135558333
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide
CID 9358699
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6902283
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 135685177

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide (CID 136772575) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide is COc1ccc(/C(C)=N\NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(O)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide?
The InChIKey is GIWZVGTXOKWVAE-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-15(19-12-11-18(30-2)13-21(19)28)26-27-23(29)17-9-7-16(8-10-17)14-31-24-25-20-5-3-4-6-22(20)32-24/h3-13,28H,14H2,1-2H3,(H,27,29)/b26-15-.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide has a molecular weight of 463.58 g/mol, XLogP of 5.46, 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-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 136772575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).