2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide

C21H23FN4O2S — CID 58470486

IUPAC2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide
SMILESCN(C)c1cccc(-c2ccc3nc(CC(=O)NCC(=O)NCCF)sc3c2)c1
InChIInChI=1S/C21H23FN4O2S/c1-26(2)16-5-3-4-14(10-16)15-6-7-17-18(11-15)29-21(25-17)12-19(27)24-13-20(28)23-9-8-22/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyFUJRHWLINQWSKN-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.77
Rot. Bonds8

About 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide

2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide (PubChem CID 58470486) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide
PubChem CID58470486
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide
SMILESCN(C)c1cccc(-c2ccc3nc(CC(=O)NCC(=O)NCCF)sc3c2)c1
InChIInChI=1S/C21H23FN4O2S/c1-26(2)16-5-3-4-14(10-16)15-6-7-17-18(11-15)29-21(25-17)12-19(27)24-13-20(28)23-9-8-22/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyFUJRHWLINQWSKN-UHFFFAOYSA-N
XLogP2.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide (CID 58470486) is 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide is CN(C)c1cccc(-c2ccc3nc(CC(=O)NCC(=O)NCCF)sc3c2)c1.
What is the InChIKey of 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide?
The InChIKey is FUJRHWLINQWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-26(2)16-5-3-4-14(10-16)15-6-7-17-18(11-15)29-21(25-17)12-19(27)24-13-20(28)23-9-8-22/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide?
2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 58470486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).