N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C16H12F2N2O4S — CID 7600660

IUPACN-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1c(F)cccc1F
InChIInChI=1S/C16H12F2N2O4S/c17-12-5-3-6-13(18)11(12)8-19-15(21)9-20-16(22)10-4-1-2-7-14(10)25(20,23)24/h1-7H,8-9H2,(H,19,21)
InChIKeyCDKLOPCPUBKWHJ-UHFFFAOYSA-N
MW366.35 g/mol
LogP1.43
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 7600660) has the molecular formula C16H12F2N2O4S and a molecular weight of 366.35 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID7600660
Molecular FormulaC16H12F2N2O4S
Molecular Weight366.35 g/mol
Exact Mass366.05
IUPAC NameN-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1c(F)cccc1F
InChIInChI=1S/C16H12F2N2O4S/c17-12-5-3-6-13(18)11(12)8-19-15(21)9-20-16(22)10-4-1-2-7-14(10)25(20,23)24/h1-7H,8-9H2,(H,19,21)
InChIKeyCDKLOPCPUBKWHJ-UHFFFAOYSA-N
XLogP1.43
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 7600660) is N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1c(F)cccc1F.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is CDKLOPCPUBKWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O4S/c17-12-5-3-6-13(18)11(12)8-19-15(21)9-20-16(22)10-4-1-2-7-14(10)25(20,23)24/h1-7H,8-9H2,(H,19,21).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 366.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 7600660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).