4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide

C24H22N4O2S3 — CID 2465190

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(N2CCOCC2)s1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H22N4O2S3/c29-23(27-25-15-19-9-10-22(32-19)28-11-13-30-14-12-28)18-7-5-17(6-8-18)16-31-24-26-20-3-1-2-4-21(20)33-24/h1-10,15H,11-14,16H2,(H,27,29)
InChIKeyZVJGLRNKGFVZIF-UHFFFAOYSA-N
MW494.67 g/mol
LogP5.25
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide (PubChem CID 2465190) has the molecular formula C24H22N4O2S3 and a molecular weight of 494.67 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide
PubChem CID2465190
Molecular FormulaC24H22N4O2S3
Molecular Weight494.67 g/mol
Exact Mass494.09
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(N2CCOCC2)s1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H22N4O2S3/c29-23(27-25-15-19-9-10-22(32-19)28-11-13-30-14-12-28)18-7-5-17(6-8-18)16-31-24-26-20-3-1-2-4-21(20)33-24/h1-10,15H,11-14,16H2,(H,27,29)
InChIKeyZVJGLRNKGFVZIF-UHFFFAOYSA-N
XLogP5.25
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide (CID 2465190) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide is O=C(NN=Cc1ccc(N2CCOCC2)s1)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide?
The InChIKey is ZVJGLRNKGFVZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S3/c29-23(27-25-15-19-9-10-22(32-19)28-11-13-30-14-12-28)18-7-5-17(6-8-18)16-31-24-26-20-3-1-2-4-21(20)33-24/h1-10,15H,11-14,16H2,(H,27,29).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide has a molecular weight of 494.67 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 2465190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).