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

C21H17N3O2S2 — CID 135505315

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESO=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H17N3O2S2/c25-18-10-9-14-5-1-2-6-15(14)16(18)13-22-24-20(26)11-12-27-21-23-17-7-3-4-8-19(17)28-21/h1-10,13,25H,11-12H2,(H,24,26)/b22-13+
InChIKeyHIXCTQPWGOTOQQ-LPYMAVHISA-N
MW407.52 g/mol
LogP4.79
Rot. Bonds6

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

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 135505315) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID135505315
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESO=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H17N3O2S2/c25-18-10-9-14-5-1-2-6-15(14)16(18)13-22-24-20(26)11-12-27-21-23-17-7-3-4-8-19(17)28-21/h1-10,13,25H,11-12H2,(H,24,26)/b22-13+
InChIKeyHIXCTQPWGOTOQQ-LPYMAVHISA-N
XLogP4.79
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.79
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 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (CID 135505315) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is HIXCTQPWGOTOQQ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H17N3O2S2/c25-18-10-9-14-5-1-2-6-15(14)16(18)13-22-24-20(26)11-12-27-21-23-17-7-3-4-8-19(17)28-21/h1-10,13,25H,11-12H2,(H,24,26)/b22-13+.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 407.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 135505315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).