4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

C23H20N4O3S2 — CID 135558419

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c1O
InChIInChI=1S/C23H20N4O3S2/c1-14-21(29)18(17(12-28)10-24-14)11-25-27-22(30)16-8-6-15(7-9-16)13-31-23-26-19-4-2-3-5-20(19)32-23/h2-11,28-29H,12-13H2,1H3,(H,27,30)/b25-11+
InChIKeyDFRYJLJIOJOVLY-OPEKNORGSA-N
MW464.57 g/mol
LogP4.25
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (PubChem CID 135558419) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
PubChem CID135558419
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c1O
InChIInChI=1S/C23H20N4O3S2/c1-14-21(29)18(17(12-28)10-24-14)11-25-27-22(30)16-8-6-15(7-9-16)13-31-23-26-19-4-2-3-5-20(19)32-23/h2-11,28-29H,12-13H2,1H3,(H,27,30)/b25-11+
InChIKeyDFRYJLJIOJOVLY-OPEKNORGSA-N
XLogP4.25
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135576695
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6902283
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991308
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide
CID 2465190
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
CID 2654637
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645
2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (CID 135558419) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The InChIKey is DFRYJLJIOJOVLY-OPEKNORGSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-14-21(29)18(17(12-28)10-24-14)11-25-27-22(30)16-8-6-15(7-9-16)13-31-23-26-19-4-2-3-5-20(19)32-23/h2-11,28-29H,12-13H2,1H3,(H,27,30)/b25-11+.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide has a molecular weight of 464.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is sourced from PubChem (CID 135558419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).