N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide

C23H15N3O4S2 — CID 166630289

IUPACN-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide
SMILESO=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H15N3O4S2/c27-20(25-22-24-17-3-1-2-4-18(17)31-22)12-30-16-8-7-14-9-13(5-6-15(14)11-16)10-19-21(28)26-23(29)32-19/h1-11H,12H2,(H,24,25,27)(H,26,28,29)/b19-10+
InChIKeyIYQTWZLKOHLGIY-VXLYETTFSA-N
MW461.52 g/mol
LogP4.79
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide

N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide (PubChem CID 166630289) has the molecular formula C23H15N3O4S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide
PubChem CID166630289
Molecular FormulaC23H15N3O4S2
Molecular Weight461.52 g/mol
Exact Mass461.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide
SMILESO=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1nc2ccccc2s1
InChIInChI=1S/C23H15N3O4S2/c27-20(25-22-24-17-3-1-2-4-18(17)31-22)12-30-16-8-7-14-9-13(5-6-15(14)11-16)10-19-21(28)26-23(29)32-19/h1-11H,12H2,(H,24,25,27)(H,26,28,29)/b19-10+
InChIKeyIYQTWZLKOHLGIY-VXLYETTFSA-N
XLogP4.79
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide (CID 166630289) is N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide is O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide?
The InChIKey is IYQTWZLKOHLGIY-VXLYETTFSA-N. The full InChI is InChI=1S/C23H15N3O4S2/c27-20(25-22-24-17-3-1-2-4-18(17)31-22)12-30-16-8-7-14-9-13(5-6-15(14)11-16)10-19-21(28)26-23(29)32-19/h1-11H,12H2,(H,24,25,27)(H,26,28,29)/b19-10+.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide?
N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide has a molecular weight of 461.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide is sourced from PubChem (CID 166630289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).