2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone

C20H18F2N2OS3 — CID 100741095

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCS[C@@H](c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H18F2N2OS3/c21-13-5-6-15(22)14(11-13)17-7-8-24(9-10-26-17)19(25)12-27-20-23-16-3-1-2-4-18(16)28-20/h1-6,11,17H,7-10,12H2/t17-/m1/s1
InChIKeyNWWAAQNITUDCIE-QGZVFWFLSA-N
MW436.57 g/mol
LogP5.37
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 100741095) has the molecular formula C20H18F2N2OS3 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID100741095
Molecular FormulaC20H18F2N2OS3
Molecular Weight436.57 g/mol
Exact Mass436.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCS[C@@H](c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H18F2N2OS3/c21-13-5-6-15(22)14(11-13)17-7-8-24(9-10-26-17)19(25)12-27-20-23-16-3-1-2-4-18(16)28-20/h1-6,11,17H,7-10,12H2/t17-/m1/s1
InChIKeyNWWAAQNITUDCIE-QGZVFWFLSA-N
XLogP5.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 100740716
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 31793034
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100741386
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone (CID 100741095) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCS[C@@H](c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is NWWAAQNITUDCIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18F2N2OS3/c21-13-5-6-15(22)14(11-13)17-7-8-24(9-10-26-17)19(25)12-27-20-23-16-3-1-2-4-18(16)28-20/h1-6,11,17H,7-10,12H2/t17-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 436.57 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 100741095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).