N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide

C17H23N3O3S — CID 4179269

IUPACN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
SMILESCCOCCn1/c(=N/C(=O)C(C)C)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C17H23N3O3S/c1-5-23-9-8-20-14-7-6-13(18-12(4)21)10-15(14)24-17(20)19-16(22)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,21)/b19-17-
InChIKeySDSUTQSVPPECPP-ZPHPHTNESA-N
MW349.46 g/mol
LogP2.78
Rot. Bonds6

About N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide (PubChem CID 4179269) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
PubChem CID4179269
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
SMILESCCOCCn1/c(=N/C(=O)C(C)C)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C17H23N3O3S/c1-5-23-9-8-20-14-7-6-13(18-12(4)21)10-15(14)24-17(20)19-16(22)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,21)/b19-17-
InChIKeySDSUTQSVPPECPP-ZPHPHTNESA-N
XLogP2.78
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide?
The IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide (CID 4179269) is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide.
What is the SMILES notation for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide?
The canonical SMILES for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide is CCOCCn1/c(=N/C(=O)C(C)C)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide?
The InChIKey is SDSUTQSVPPECPP-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-23-9-8-20-14-7-6-13(18-12(4)21)10-15(14)24-17(20)19-16(22)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,21)/b19-17-.
What are the key properties of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide?
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide has a molecular weight of 349.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide is sourced from PubChem (CID 4179269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).