4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one

C20H20N2OS2 — CID 30933468

IUPAC4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCCSc2ccccc21
InChIInChI=1S/C20H20N2OS2/c23-20(22-13-6-14-24-18-10-4-2-8-16(18)22)12-5-11-19-21-15-7-1-3-9-17(15)25-19/h1-4,7-10H,5-6,11-14H2
InChIKeyZMNKCXBZVLOZLE-UHFFFAOYSA-N
MW368.53 g/mol
LogP5.15
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one

4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one (PubChem CID 30933468) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
PubChem CID30933468
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1CCCSc2ccccc21
InChIInChI=1S/C20H20N2OS2/c23-20(22-13-6-14-24-18-10-4-2-8-16(18)22)12-5-11-19-21-15-7-1-3-9-17(15)25-19/h1-4,7-10H,5-6,11-14H2
InChIKeyZMNKCXBZVLOZLE-UHFFFAOYSA-N
XLogP5.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565628
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 166200219
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2351065
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one (CID 30933468) is 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one is O=C(CCCc1nc2ccccc2s1)N1CCCSc2ccccc21.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one?
The InChIKey is ZMNKCXBZVLOZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS2/c23-20(22-13-6-14-24-18-10-4-2-8-16(18)22)12-5-11-19-21-15-7-1-3-9-17(15)25-19/h1-4,7-10H,5-6,11-14H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one has a molecular weight of 368.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one is sourced from PubChem (CID 30933468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).