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

C24H21N3O4S2 — CID 3916329

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(OC)c1O
InChIInChI=1S/C24H21N3O4S2/c1-30-19-11-16(12-20(31-2)22(19)28)13-25-27-23(29)17-9-7-15(8-10-17)14-32-24-26-18-5-3-4-6-21(18)33-24/h3-13,28H,14H2,1-2H3,(H,27,29)
InChIKeyVLJKVCKRKSBCEX-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.08
Rot. Bonds8

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

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide (PubChem CID 3916329) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
PubChem CID3916329
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(OC)c1O
InChIInChI=1S/C24H21N3O4S2/c1-30-19-11-16(12-20(31-2)22(19)28)13-25-27-23(29)17-9-7-15(8-10-17)14-32-24-26-18-5-3-4-6-21(18)33-24/h3-13,28H,14H2,1-2H3,(H,27,29)
InChIKeyVLJKVCKRKSBCEX-UHFFFAOYSA-N
XLogP5.08
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364
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
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135558419
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991308
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135576695
[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-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide
CID 2465190
4-(phenylsulfanylmethyl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6182801
4-(aminomethyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 135691055
[5-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6174951

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide (CID 3916329) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide is COc1cc(C=NNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc(OC)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is VLJKVCKRKSBCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-30-19-11-16(12-20(31-2)22(19)28)13-25-27-23(29)17-9-7-15(8-10-17)14-32-24-26-18-5-3-4-6-21(18)33-24/h3-13,28H,14H2,1-2H3,(H,27,29).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 479.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3916329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).