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

C18H17N3O2S2 — CID 6888597

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17N3O2S2/c1-23-14-8-6-13(7-9-14)12-19-21-17(22)10-11-24-18-20-15-4-2-3-5-16(15)25-18/h2-9,12H,10-11H2,1H3,(H,21,22)/b19-12+
InChIKeyFZIHFQUVDBUZSG-XDHOZWIPSA-N
MW371.49 g/mol
LogP3.94
Rot. Bonds7

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

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide (PubChem CID 6888597) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
PubChem CID6888597
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCSc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17N3O2S2/c1-23-14-8-6-13(7-9-14)12-19-21-17(22)10-11-24-18-20-15-4-2-3-5-16(15)25-18/h2-9,12H,10-11H2,1H3,(H,21,22)/b19-12+
InChIKeyFZIHFQUVDBUZSG-XDHOZWIPSA-N
XLogP3.94
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(4-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide (CID 6888597) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide is COc1ccc(/C=N/NC(=O)CCSc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is FZIHFQUVDBUZSG-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-23-14-8-6-13(7-9-14)12-19-21-17(22)10-11-24-18-20-15-4-2-3-5-16(15)25-18/h2-9,12H,10-11H2,1H3,(H,21,22)/b19-12+.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 371.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 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)-(4-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 6888597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).