3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide

C13H12N2OS — CID 27741117

IUPAC3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C13H12N2OS/c1-2-9-14-12(16)7-8-13-15-10-5-3-4-6-11(10)17-13/h1,3-6H,7-9H2,(H,14,16)
InChIKeyGOVWYGLCFJZSPJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.98
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide

3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide (PubChem CID 27741117) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
PubChem CID27741117
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C13H12N2OS/c1-2-9-14-12(16)7-8-13-15-10-5-3-4-6-11(10)17-13/h1,3-6H,7-9H2,(H,14,16)
InChIKeyGOVWYGLCFJZSPJ-UHFFFAOYSA-N
XLogP1.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216
3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
3-(1,3-benzothiazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103770425
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115699694
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
3-(1,3-benzothiazol-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 60654358
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide
CID 18147845
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide (CID 27741117) is 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide is C#CCNC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide?
The InChIKey is GOVWYGLCFJZSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-2-9-14-12(16)7-8-13-15-10-5-3-4-6-11(10)17-13/h1,3-6H,7-9H2,(H,14,16).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide?
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide has a molecular weight of 244.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 27741117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).