N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C17H16N2O4S — CID 1082868

IUPACN-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C17H16N2O4S/c1-11-7-8-14(12(2)9-11)18-16(20)10-19-17(21)13-5-3-4-6-15(13)24(19,22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeySMEBTRXWVPCUQR-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.09
Rot. Bonds3

About N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 1082868) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID1082868
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC NameN-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C17H16N2O4S/c1-11-7-8-14(12(2)9-11)18-16(20)10-19-17(21)13-5-3-4-6-15(13)24(19,22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeySMEBTRXWVPCUQR-UHFFFAOYSA-N
XLogP2.09
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 1082868) is N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is SMEBTRXWVPCUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11-7-8-14(12(2)9-11)18-16(20)10-19-17(21)13-5-3-4-6-15(13)24(19,22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 344.39 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1082868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).