4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide

C23H16N4O2S2 — CID 2359748

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccccc12)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H16N4O2S2/c28-21(27-26-20-16-5-1-2-6-17(16)24-22(20)29)15-11-9-14(10-12-15)13-30-23-25-18-7-3-4-8-19(18)31-23/h1-12,24,29H,13H2/b27-26+
InChIKeyVZPYQENWGWNNDI-CYYJNZCTSA-N
MW444.54 g/mol
LogP6.70
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide (PubChem CID 2359748) has the molecular formula C23H16N4O2S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
PubChem CID2359748
Molecular FormulaC23H16N4O2S2
Molecular Weight444.54 g/mol
Exact Mass444.07
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccccc12)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H16N4O2S2/c28-21(27-26-20-16-5-1-2-6-17(16)24-22(20)29)15-11-9-14(10-12-15)13-30-23-25-18-7-3-4-8-19(18)31-23/h1-12,24,29H,13H2/b27-26+
InChIKeyVZPYQENWGWNNDI-CYYJNZCTSA-N
XLogP6.70
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide (CID 2359748) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide is O=C(/N=N/c1c(O)[nH]c2ccccc12)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide?
The InChIKey is VZPYQENWGWNNDI-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H16N4O2S2/c28-21(27-26-20-16-5-1-2-6-17(16)24-22(20)29)15-11-9-14(10-12-15)13-30-23-25-18-7-3-4-8-19(18)31-23/h1-12,24,29H,13H2/b27-26+.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide has a molecular weight of 444.54 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide is sourced from PubChem (CID 2359748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).