N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide

C16H16F2N2O2S — CID 95340468

IUPACN-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide
SMILESC[C@H]1CCc2c(sc(=O)n2CC(=O)Nc2cc(F)ccc2F)C1
InChIInChI=1S/C16H16F2N2O2S/c1-9-2-5-13-14(6-9)23-16(22)20(13)8-15(21)19-12-7-10(17)3-4-11(12)18/h3-4,7,9H,2,5-6,8H2,1H3,(H,19,21)/t9-/m0/s1
InChIKeyIXTZZTSZMSQXFW-VIFPVBQESA-N
MW338.38 g/mol
LogP2.95
Rot. Bonds3

About N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide

N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide (PubChem CID 95340468) has the molecular formula C16H16F2N2O2S and a molecular weight of 338.38 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide
PubChem CID95340468
Molecular FormulaC16H16F2N2O2S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC NameN-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide
SMILESC[C@H]1CCc2c(sc(=O)n2CC(=O)Nc2cc(F)ccc2F)C1
InChIInChI=1S/C16H16F2N2O2S/c1-9-2-5-13-14(6-9)23-16(22)20(13)8-15(21)19-12-7-10(17)3-4-11(12)18/h3-4,7,9H,2,5-6,8H2,1H3,(H,19,21)/t9-/m0/s1
InChIKeyIXTZZTSZMSQXFW-VIFPVBQESA-N
XLogP2.95
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide (CID 95340468) is N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide is C[C@H]1CCc2c(sc(=O)n2CC(=O)Nc2cc(F)ccc2F)C1.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide?
The InChIKey is IXTZZTSZMSQXFW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16F2N2O2S/c1-9-2-5-13-14(6-9)23-16(22)20(13)8-15(21)19-12-7-10(17)3-4-11(12)18/h3-4,7,9H,2,5-6,8H2,1H3,(H,19,21)/t9-/m0/s1.
What are the key properties of N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide?
N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide has a molecular weight of 338.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[(6S)-6-methyl-2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetamide is sourced from PubChem (CID 95340468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).