N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C17H16N2O4S — CID 900655

IUPACN-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H16N2O4S/c1-12-6-8-13(9-7-12)10-18-16(20)11-19-17(21)14-4-2-3-5-15(14)24(19,22)23/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyCDNWBQYNOCSZIQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.46
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 900655) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID900655
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC NameN-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H16N2O4S/c1-12-6-8-13(9-7-12)10-18-16(20)11-19-17(21)14-4-2-3-5-15(14)24(19,22)23/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyCDNWBQYNOCSZIQ-UHFFFAOYSA-N
XLogP1.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 900655) is N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is CDNWBQYNOCSZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12-6-8-13(9-7-12)10-18-16(20)11-19-17(21)14-4-2-3-5-15(14)24(19,22)23/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 344.39 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 900655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).