N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide

C14H18N2O2S2 — CID 95984337

IUPACN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide
SMILESCSCC[C@](C)(O)CNC(=O)c1nc2ccccc2s1
InChIInChI=1S/C14H18N2O2S2/c1-14(18,7-8-19-2)9-15-12(17)13-16-10-5-3-4-6-11(10)20-13/h3-6,18H,7-9H2,1-2H3,(H,15,17)/t14-/m0/s1
InChIKeyHSKHEMHJDFRTEG-AWEZNQCLSA-N
MW310.44 g/mol
LogP2.53
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 95984337) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide
PubChem CID95984337
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide
SMILESCSCC[C@](C)(O)CNC(=O)c1nc2ccccc2s1
InChIInChI=1S/C14H18N2O2S2/c1-14(18,7-8-19-2)9-15-12(17)13-16-10-5-3-4-6-11(10)20-13/h3-6,18H,7-9H2,1-2H3,(H,15,17)/t14-/m0/s1
InChIKeyHSKHEMHJDFRTEG-AWEZNQCLSA-N
XLogP2.53
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-1,3-benzothiazole-2-carboxamide
CID 99872590
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-1,3-benzothiazole-2-carboxamide
CID 90497526
N-(2-hydroxy-3-methoxy-2-phenylpropyl)-1,3-benzothiazole-2-carboxamide
CID 122243128
2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
CID 95984298
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 95379399
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-benzofuran-2-carboxamide
CID 71787283
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide
CID 95984367
[(1S)-2-(1,3-benzothiazole-2-carbonylamino)-1-phenylethyl]-dimethylazanium
CID 2377380
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 95984489
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112025
N-[(5-methylpyrazolidin-3-yl)methyl]-1,3-benzothiazole-2-carboxamide
CID 74552021

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide (CID 95984337) is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide is CSCC[C@](C)(O)CNC(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is HSKHEMHJDFRTEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-14(18,7-8-19-2)9-15-12(17)13-16-10-5-3-4-6-11(10)20-13/h3-6,18H,7-9H2,1-2H3,(H,15,17)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide?
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 310.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 95984337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).