2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide

C22H19N3O2S2 — CID 135567640

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
SMILESCCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C22H19N3O2S2/c1-2-19(28-22-24-17-9-5-6-10-20(17)29-22)21(27)25-23-13-16-15-8-4-3-7-14(15)11-12-18(16)26/h3-13,19,26H,2H2,1H3,(H,25,27)/b23-13+
InChIKeyHKVXAYFARAQUQF-YDZHTSKRSA-N
MW421.55 g/mol
LogP5.18
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide (PubChem CID 135567640) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
PubChem CID135567640
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
SMILESCCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C22H19N3O2S2/c1-2-19(28-22-24-17-9-5-6-10-20(17)29-22)21(27)25-23-13-16-15-8-4-3-7-14(15)11-12-18(16)26/h3-13,19,26H,2H2,1H3,(H,25,27)/b23-13+
InChIKeyHKVXAYFARAQUQF-YDZHTSKRSA-N
XLogP5.18
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide (CID 135567640) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide is CCC(Sc1nc2ccccc2s1)C(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
The InChIKey is HKVXAYFARAQUQF-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-2-19(28-22-24-17-9-5-6-10-20(17)29-22)21(27)25-23-13-16-15-8-4-3-7-14(15)11-12-18(16)26/h3-13,19,26H,2H2,1H3,(H,25,27)/b23-13+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide has a molecular weight of 421.55 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide is sourced from PubChem (CID 135567640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).