N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide

C18H22N2OS — CID 40996912

IUPACN-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
SMILESC#CCn1/c(=N/C(=O)C(C)C)sc2cc(CCCC)ccc21
InChIInChI=1S/C18H22N2OS/c1-5-7-8-14-9-10-15-16(12-14)22-18(20(15)11-6-2)19-17(21)13(3)4/h2,9-10,12-13H,5,7-8,11H2,1,3-4H3/b19-18-
InChIKeyDXKAPWKFMALKDG-HNENSFHCSA-N
MW314.45 g/mol
LogP3.76
Rot. Bonds5

About N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide

N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide (PubChem CID 40996912) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide.

Molecular Properties

Compound NameN-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
PubChem CID40996912
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC NameN-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
SMILESC#CCn1/c(=N/C(=O)C(C)C)sc2cc(CCCC)ccc21
InChIInChI=1S/C18H22N2OS/c1-5-7-8-14-9-10-15-16(12-14)22-18(20(15)11-6-2)19-17(21)13(3)4/h2,9-10,12-13H,5,7-8,11H2,1,3-4H3/b19-18-
InChIKeyDXKAPWKFMALKDG-HNENSFHCSA-N
XLogP3.76
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 40952183
2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
CID 40508626
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 40997025
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40508473
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 43946377
5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945517
2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342685
N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 40997012
methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41362702
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945088
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945258

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide?
The IUPAC name of N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide (CID 40996912) is N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide.
What is the SMILES notation for N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide?
The canonical SMILES for N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide is C#CCn1/c(=N/C(=O)C(C)C)sc2cc(CCCC)ccc21.
What is the InChIKey of N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide?
The InChIKey is DXKAPWKFMALKDG-HNENSFHCSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-5-7-8-14-9-10-15-16(12-14)22-18(20(15)11-6-2)19-17(21)13(3)4/h2,9-10,12-13H,5,7-8,11H2,1,3-4H3/b19-18-.
What are the key properties of N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide?
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide has a molecular weight of 314.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide is sourced from PubChem (CID 40996912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).