3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide

C24H18N2O3S — CID 112811668

IUPAC3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
SMILESO=C(Nc1cccc(C#Cc2ccccc2)c1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C24H18N2O3S/c27-21(22(28)24-26-19-11-4-5-12-20(19)30-24)23(29)25-18-10-6-9-17(15-18)14-13-16-7-2-1-3-8-16/h1-12,15,21-22,27-28H,(H,25,29)
InChIKeyYBHZZRGGEDUJEY-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.73
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide

3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide (PubChem CID 112811668) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
PubChem CID112811668
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
SMILESO=C(Nc1cccc(C#Cc2ccccc2)c1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C24H18N2O3S/c27-21(22(28)24-26-19-11-4-5-12-20(19)30-24)23(29)25-18-10-6-9-17(15-18)14-13-16-7-2-1-3-8-16/h1-12,15,21-22,27-28H,(H,25,29)
InChIKeyYBHZZRGGEDUJEY-UHFFFAOYSA-N
XLogP3.73
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 112809723
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825489
3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide
CID 112809559
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-cyanophenyl)acetamide
CID 9047529
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 110015486
(2R)-2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 98493971
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
CID 110015940
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
CID 76695967

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide (CID 112811668) is 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide is O=C(Nc1cccc(C#Cc2ccccc2)c1)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide?
The InChIKey is YBHZZRGGEDUJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c27-21(22(28)24-26-19-11-4-5-12-20(19)30-24)23(29)25-18-10-6-9-17(15-18)14-13-16-7-2-1-3-8-16/h1-12,15,21-22,27-28H,(H,25,29).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide?
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide has a molecular weight of 414.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide is sourced from PubChem (CID 112811668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).