N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide

C17H18N2O3S — CID 112833798

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C17H18N2O3S/c1-9-4-5-12(20)10(6-9)15(22)19-16-18-11-7-17(2,3)8-13(21)14(11)23-16/h4-6,20H,7-8H2,1-3H3,(H,18,19,22)
InChIKeyMSFUPRQNTFECSH-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.56
Rot. Bonds2

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide (PubChem CID 112833798) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide
PubChem CID112833798
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C17H18N2O3S/c1-9-4-5-12(20)10(6-9)15(22)19-16-18-11-7-17(2,3)8-13(21)14(11)23-16/h4-6,20H,7-8H2,1-3H3,(H,18,19,22)
InChIKeyMSFUPRQNTFECSH-UHFFFAOYSA-N
XLogP3.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide (CID 112833798) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide is Cc1ccc(O)c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide?
The InChIKey is MSFUPRQNTFECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-9-4-5-12(20)10(6-9)15(22)19-16-18-11-7-17(2,3)8-13(21)14(11)23-16/h4-6,20H,7-8H2,1-3H3,(H,18,19,22).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide has a molecular weight of 330.41 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 112833798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).