2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C18H17N3O3S2 — CID 2348061

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H17N3O3S2/c22-16(12-25-18-19-13-4-1-2-6-15(13)26-18)20-7-9-21(10-8-20)17(23)14-5-3-11-24-14/h1-6,11H,7-10,12H2
InChIKeyJHOKDKRJLBZKMI-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.97
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2348061) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID2348061
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H17N3O3S2/c22-16(12-25-18-19-13-4-1-2-6-15(13)26-18)20-7-9-21(10-8-20)17(23)14-5-3-11-24-14/h1-6,11H,7-10,12H2
InChIKeyJHOKDKRJLBZKMI-UHFFFAOYSA-N
XLogP2.97
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-Benzothiazol-2-yl)furan-2-carbaldehyde
CID 727559
2-(1,3-Benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethylpyridin-4-ylidene]acetonitrile
CID 2308215
Furan-2-carboxylic acid 4-benzothiazol-2-yl-benzylamide
CID 2979650
N-(1,3-benzothiazol-2-yl)-5-methyl-N-(2-methylpropyl)furan-2-carboxamide
CID 2111813
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)furan-2-carboxamide
CID 2414029
4-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012947
3-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2030972
2-(Furan-2-yl)-1,3-benzothiazole
CID 233991
2-[4-(2-Furoyl)piperazine-1-yl]-N-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5p)
CID 73443011
2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1076222
N-(2-methyl-1,3-benzothiazol-6-yl)-2-furancarboxamide
CID 1085170
4-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2012945

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2348061) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is JHOKDKRJLBZKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c22-16(12-25-18-19-13-4-1-2-6-15(13)26-18)20-7-9-21(10-8-20)17(23)14-5-3-11-24-14/h1-6,11H,7-10,12H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 387.49 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2348061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).