3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide

C19H19N3O3S2 — CID 6863160

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCSc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H19N3O3S2/c1-24-15-8-7-13(11-16(15)25-2)12-20-22-18(23)9-10-26-19-21-14-5-3-4-6-17(14)27-19/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b20-12+
InChIKeyHMXIYKMPASEGCZ-UDWIEESQSA-N
MW401.51 g/mol
LogP3.95
Rot. Bonds8

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide (PubChem CID 6863160) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide
PubChem CID6863160
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCSc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C19H19N3O3S2/c1-24-15-8-7-13(11-16(15)25-2)12-20-22-18(23)9-10-26-19-21-14-5-3-4-6-17(14)27-19/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b20-12+
InChIKeyHMXIYKMPASEGCZ-UDWIEESQSA-N
XLogP3.95
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide (CID 6863160) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide is COc1ccc(/C=N/NC(=O)CCSc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is HMXIYKMPASEGCZ-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-24-15-8-7-13(11-16(15)25-2)12-20-22-18(23)9-10-26-19-21-14-5-3-4-6-17(14)27-19/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b20-12+.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 401.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 6863160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).