3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide

C18H14N2OS — CID 18147845

IUPAC3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide
SMILESC#Cc1cccc(NC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C18H14N2OS/c1-2-13-6-5-7-14(12-13)19-17(21)10-11-18-20-15-8-3-4-9-16(15)22-18/h1,3-9,12H,10-11H2,(H,19,21)
InChIKeyXLWBBOXDLXMPJA-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.85
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide

3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide (PubChem CID 18147845) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide
PubChem CID18147845
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide
SMILESC#Cc1cccc(NC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C18H14N2OS/c1-2-13-6-5-7-14(12-13)19-17(21)10-11-18-20-15-8-3-4-9-16(15)22-18/h1,3-9,12H,10-11H2,(H,19,21)
InChIKeyXLWBBOXDLXMPJA-UHFFFAOYSA-N
XLogP3.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.85
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

3-(1,3-benzothiazol-2-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
CID 55387934
N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 27161149
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 26593218
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216
4-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)phenyl]butanamide
CID 32638446
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide (CID 18147845) is 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide is C#Cc1cccc(NC(=O)CCc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide?
The InChIKey is XLWBBOXDLXMPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-2-13-6-5-7-14(12-13)19-17(21)10-11-18-20-15-8-3-4-9-16(15)22-18/h1,3-9,12H,10-11H2,(H,19,21).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide?
3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide has a molecular weight of 306.39 g/mol, XLogP of 3.85, 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-(3-ethynylphenyl)propanamide is sourced from PubChem (CID 18147845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).