N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide

C17H16N2O2S — CID 166193552

IUPACN-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc2snc(C(=O)N[C@@H](C)c3cccc(O)c3)c2c1
InChIInChI=1S/C17H16N2O2S/c1-10-6-7-15-14(8-10)16(19-22-15)17(21)18-11(2)12-4-3-5-13(20)9-12/h3-9,11,20H,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyIBJCJFDJNQWYJB-NSHDSACASA-N
MW312.39 g/mol
LogP3.80
Rot. Bonds3

About N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide

N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide (PubChem CID 166193552) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide
PubChem CID166193552
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc2snc(C(=O)N[C@@H](C)c3cccc(O)c3)c2c1
InChIInChI=1S/C17H16N2O2S/c1-10-6-7-15-14(8-10)16(19-22-15)17(21)18-11(2)12-4-3-5-13(20)9-12/h3-9,11,20H,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyIBJCJFDJNQWYJB-NSHDSACASA-N
XLogP3.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
2-amino-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 61213095
6-chloro-N-[1-(3-hydroxyphenyl)ethyl]pyridine-3-carboxamide
CID 61040520
2,4-dibromo-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 103882711
4-(bromomethyl)-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 102851079
5,6-dichloro-N-[1-(3-hydroxyphenyl)ethyl]pyridine-3-carboxamide
CID 61040655
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 61153949
5-(difluoromethyl)-N-[(1S)-1-(3-hydroxyphenyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 136586319
4-cyano-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide
CID 166233411
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
3-amino-N-[1-(3-hydroxyphenyl)ethyl]butanamide
CID 60837485
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-indazole-3-carboxamide
CID 78866009

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide (CID 166193552) is N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide is Cc1ccc2snc(C(=O)N[C@@H](C)c3cccc(O)c3)c2c1.
What is the InChIKey of N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The InChIKey is IBJCJFDJNQWYJB-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10-6-7-15-14(8-10)16(19-22-15)17(21)18-11(2)12-4-3-5-13(20)9-12/h3-9,11,20H,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166193552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).