4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide

C16H16N2O2S2 — CID 2088481

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCc1ccco1
InChIInChI=1S/C16H16N2O2S2/c19-15(17-11-12-5-3-9-20-12)8-4-10-21-16-18-13-6-1-2-7-14(13)22-16/h1-3,5-7,9H,4,8,10-11H2,(H,17,19)
InChIKeySDMDXJNBUSHAKB-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.08
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide (PubChem CID 2088481) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide
PubChem CID2088481
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCc1ccco1
InChIInChI=1S/C16H16N2O2S2/c19-15(17-11-12-5-3-9-20-12)8-4-10-21-16-18-13-6-1-2-7-14(13)22-16/h1-3,5-7,9H,4,8,10-11H2,(H,17,19)
InChIKeySDMDXJNBUSHAKB-UHFFFAOYSA-N
XLogP4.08
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-Benzothiazol-2-yl)furan-2-carbaldehyde
CID 727559
N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 944851
2-(1,3-Benzothiazol-2-ylthio)-N'-(2-furylmethylene)acetohydrazide
CID 7245203
N-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 715680
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)-N-(2-methylpropyl)furan-2-carboxamide
CID 2414029
N-(furan-2-ylmethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 2567479
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(furan-2-yl)prop-2-enenitrile
CID 1242818
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(5-methyl-2-furyl)methylene]acetohydrazide
CID 6884330
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide (CID 2088481) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide is O=C(CCCSc1nc2ccccc2s1)NCc1ccco1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide?
The InChIKey is SDMDXJNBUSHAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c19-15(17-11-12-5-3-9-20-12)8-4-10-21-16-18-13-6-1-2-7-14(13)22-16/h1-3,5-7,9H,4,8,10-11H2,(H,17,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide has a molecular weight of 332.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 2088481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).