N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide

C17H24N4OS — CID 50880402

IUPACN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide
SMILESCC/C(C)=N\Nc1nc2cc(C)c(NC(=O)C(C)C)c(C)c2s1
InChIInChI=1S/C17H24N4OS/c1-7-11(5)20-21-17-18-13-8-10(4)14(12(6)15(13)23-17)19-16(22)9(2)3/h8-9H,7H2,1-6H3,(H,18,21)(H,19,22)/b20-11-
InChIKeyREFFGDLIFKNARC-JAIQZWGSSA-N
MW332.47 g/mol
LogP4.71
Rot. Bonds5

About N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide

N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide (PubChem CID 50880402) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide
PubChem CID50880402
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC NameN-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide
SMILESCC/C(C)=N\Nc1nc2cc(C)c(NC(=O)C(C)C)c(C)c2s1
InChIInChI=1S/C17H24N4OS/c1-7-11(5)20-21-17-18-13-8-10(4)14(12(6)15(13)23-17)19-16(22)9(2)3/h8-9H,7H2,1-6H3,(H,18,21)(H,19,22)/b20-11-
InChIKeyREFFGDLIFKNARC-JAIQZWGSSA-N
XLogP4.71
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.71
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-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide?
The IUPAC name of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide (CID 50880402) is N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide is CC/C(C)=N\Nc1nc2cc(C)c(NC(=O)C(C)C)c(C)c2s1.
What is the InChIKey of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide?
The InChIKey is REFFGDLIFKNARC-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-7-11(5)20-21-17-18-13-8-10(4)14(12(6)15(13)23-17)19-16(22)9(2)3/h8-9H,7H2,1-6H3,(H,18,21)(H,19,22)/b20-11-.
What are the key properties of N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide?
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide has a molecular weight of 332.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-methylpropanamide is sourced from PubChem (CID 50880402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).