N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide

C18H18N2O3S — CID 122243128

IUPACN-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide
SMILESCOCC(O)(CNC(=O)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-23-12-18(22,13-7-3-2-4-8-13)11-19-16(21)17-20-14-9-5-6-10-15(14)24-17/h2-10,22H,11-12H2,1H3,(H,19,21)
InChIKeySEIPJBVGJOJXCJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.56
Rot. Bonds6

About N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide

N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 122243128) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide
PubChem CID122243128
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide
SMILESCOCC(O)(CNC(=O)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-23-12-18(22,13-7-3-2-4-8-13)11-19-16(21)17-20-14-9-5-6-10-15(14)24-17/h2-10,22H,11-12H2,1H3,(H,19,21)
InChIKeySEIPJBVGJOJXCJ-UHFFFAOYSA-N
XLogP2.56
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-hydroxy-2-(4-phenylphenyl)propyl]-1,3-benzothiazole-2-carboxamide
CID 90497526
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 95379399
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide
CID 95984337
N-[(2R)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-1,3-benzothiazole-2-carboxamide
CID 99872590
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
1-(tert-butylamino)-3-methoxy-2-phenylpropan-2-ol
CID 103466071
[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
CID 2377380
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204
N-[2-(1-benzofuran-2-yl)-2-methoxyethyl]-1,3-benzothiazole-2-carboxamide
CID 119104098
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide (CID 122243128) is N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide is COCC(O)(CNC(=O)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is SEIPJBVGJOJXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-12-18(22,13-7-3-2-4-8-13)11-19-16(21)17-20-14-9-5-6-10-15(14)24-17/h2-10,22H,11-12H2,1H3,(H,19,21).
What are the key properties of N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide?
N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 122243128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).