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

C21H17N3O2S2 — CID 136668271

IUPAC(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESC[C@@H](Sc1nc2ccccc2s1)C(=O)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C21H17N3O2S2/c1-13(27-21-23-17-8-4-5-9-19(17)28-21)20(26)24-22-12-16-15-7-3-2-6-14(15)10-11-18(16)25/h2-13,25H,1H3,(H,24,26)/b22-12-/t13-/m1/s1
InChIKeyLPBLBUOSAMTSEA-IKTNTUJMSA-N
MW407.52 g/mol
LogP4.79
Rot. Bonds5

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

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 136668271) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID136668271
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESC[C@@H](Sc1nc2ccccc2s1)C(=O)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C21H17N3O2S2/c1-13(27-21-23-17-8-4-5-9-19(17)28-21)20(26)24-22-12-16-15-7-3-2-6-14(15)10-11-18(16)25/h2-13,25H,1H3,(H,24,26)/b22-12-/t13-/m1/s1
InChIKeyLPBLBUOSAMTSEA-IKTNTUJMSA-N
XLogP4.79
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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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Related Compounds

(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 136754632
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135624586
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 135607209
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136787273
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 4230731
2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 135699881
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135679666
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602490
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide
CID 4510790
2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 5016769
(2R)-2-hydroxy-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylacetamide
CID 135832660

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (CID 136668271) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is C[C@@H](Sc1nc2ccccc2s1)C(=O)N/N=C\c1c(O)ccc2ccccc12.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is LPBLBUOSAMTSEA-IKTNTUJMSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-13(27-21-23-17-8-4-5-9-19(17)28-21)20(26)24-22-12-16-15-7-3-2-6-14(15)10-11-18(16)25/h2-13,25H,1H3,(H,24,26)/b22-12-/t13-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 407.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 136668271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).