N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide

C17H16N2O2S2 — CID 97416838

IUPACN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide
SMILESCSc1ccc([C@@H](O)CNC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2O2S2/c1-22-12-8-6-11(7-9-12)14(20)10-18-16(21)17-19-13-4-2-3-5-15(13)23-17/h2-9,14,20H,10H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyKHFURTWEZXLLNF-AWEZNQCLSA-N
MW344.46 g/mol
LogP3.48
Rot. Bonds5

About N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide

N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 97416838) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID97416838
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide
SMILESCSc1ccc([C@@H](O)CNC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2O2S2/c1-22-12-8-6-11(7-9-12)14(20)10-18-16(21)17-19-13-4-2-3-5-15(13)23-17/h2-9,14,20H,10H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyKHFURTWEZXLLNF-AWEZNQCLSA-N
XLogP3.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide (CID 97416838) is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide is CSc1ccc([C@@H](O)CNC(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is KHFURTWEZXLLNF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-22-12-8-6-11(7-9-12)14(20)10-18-16(21)17-19-13-4-2-3-5-15(13)23-17/h2-9,14,20H,10H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide?
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 97416838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).