3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride

C20H23ClN2O3S — CID 171827386

IUPAC3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1)c1ccco1
InChIInChI=1S/C20H22N2O3S.ClH/c23-19(17-6-5-13-25-17)15-7-8-16-18(14-15)26-20(24)22(16)12-11-21-9-3-1-2-4-10-21;/h5-8,13-14H,1-4,9-12H2;1H
InChIKeyVTWFGSNYUHUVSU-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.18
Rot. Bonds5

About 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride

3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 171827386) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride
PubChem CID171827386
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride
SMILESCl.O=C(c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1)c1ccco1
InChIInChI=1S/C20H22N2O3S.ClH/c23-19(17-6-5-13-25-17)15-7-8-16-18(14-15)26-20(24)22(16)12-11-21-9-3-1-2-4-10-21;/h5-8,13-14H,1-4,9-12H2;1H
InChIKeyVTWFGSNYUHUVSU-UHFFFAOYSA-N
XLogP4.18
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
3-[2-(azepan-1-yl)ethyl]-6-benzyl-1,3-benzothiazol-2-one;hydrochloride
CID 25196536
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
CID 71818438
3-[2-(azepan-1-yl)ethyl]-6-(3-hydroxypropyl)-1,3-benzothiazol-2-one
CID 59630065
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
3-[2-(azepan-1-yl)ethyl]-6-(3-bromopropyl)-1,3-benzothiazol-2-one
CID 59630101
2-[3-[3-[2-(azepan-1-yl)ethyl]-2-oxo-1,3-benzothiazol-6-yl]propyl]benzoic acid
CID 123398400
3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one
CID 11027598
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one
CID 19437850
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-one
CID 19437793

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride (CID 171827386) is 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride is Cl.O=C(c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1)c1ccco1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is VTWFGSNYUHUVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S.ClH/c23-19(17-6-5-13-25-17)15-7-8-16-18(14-15)26-20(24)22(16)12-11-21-9-3-1-2-4-10-21;/h5-8,13-14H,1-4,9-12H2;1H.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride?
3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 406.94 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 171827386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).