N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide

C13H16N4OS — CID 50882223

IUPACN-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide
SMILESCCC(=O)Nc1ccc2sc(NN=C(C)C)nc2c1
InChIInChI=1S/C13H16N4OS/c1-4-12(18)14-9-5-6-11-10(7-9)15-13(19-11)17-16-8(2)3/h5-7H,4H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyZNCYWBKHHAMNNO-UHFFFAOYSA-N
MW276.37 g/mol
LogP3.45
Rot. Bonds4

About N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide

N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide (PubChem CID 50882223) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide
PubChem CID50882223
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide
SMILESCCC(=O)Nc1ccc2sc(NN=C(C)C)nc2c1
InChIInChI=1S/C13H16N4OS/c1-4-12(18)14-9-5-6-11-10(7-9)15-13(19-11)17-16-8(2)3/h5-7H,4H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyZNCYWBKHHAMNNO-UHFFFAOYSA-N
XLogP3.45
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide?
The IUPAC name of N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide (CID 50882223) is N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide is CCC(=O)Nc1ccc2sc(NN=C(C)C)nc2c1.
What is the InChIKey of N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide?
The InChIKey is ZNCYWBKHHAMNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-4-12(18)14-9-5-6-11-10(7-9)15-13(19-11)17-16-8(2)3/h5-7H,4H2,1-3H3,(H,14,18)(H,15,17).
What are the key properties of N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide?
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide has a molecular weight of 276.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide is sourced from PubChem (CID 50882223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).