4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol

C17H18N2O3S — CID 829127

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol
SMILESCc1cc(O)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H18N2O3S/c1-10(2)13-9-14(11(3)8-15(13)20)18-17-12-6-4-5-7-16(12)23(21,22)19-17/h4-10,20H,1-3H3,(H,18,19)
InChIKeyHXBJIGYKYDLFGM-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.39
Rot. Bonds2

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol (PubChem CID 829127) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol
PubChem CID829127
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol
SMILESCc1cc(O)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H18N2O3S/c1-10(2)13-9-14(11(3)8-15(13)20)18-17-12-6-4-5-7-16(12)23(21,22)19-17/h4-10,20H,1-3H3,(H,18,19)
InChIKeyHXBJIGYKYDLFGM-UHFFFAOYSA-N
XLogP3.39
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol (CID 829127) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol is Cc1cc(O)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol?
The InChIKey is HXBJIGYKYDLFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10(2)13-9-14(11(3)8-15(13)20)18-17-12-6-4-5-7-16(12)23(21,22)19-17/h4-10,20H,1-3H3,(H,18,19).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol has a molecular weight of 330.41 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenol is sourced from PubChem (CID 829127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).