S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate

C18H18N2OS2 — CID 71422321

IUPACS-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate
SMILESCC(CC(=O)Sc1nc2ccccc2s1)NCc1ccccc1
InChIInChI=1S/C18H18N2OS2/c1-13(19-12-14-7-3-2-4-8-14)11-17(21)23-18-20-15-9-5-6-10-16(15)22-18/h2-10,13,19H,11-12H2,1H3
InChIKeyKMRNNCWQUDFWGC-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.48
Rot. Bonds6

About S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate

S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate (PubChem CID 71422321) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate
PubChem CID71422321
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC NameS-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate
SMILESCC(CC(=O)Sc1nc2ccccc2s1)NCc1ccccc1
InChIInChI=1S/C18H18N2OS2/c1-13(19-12-14-7-3-2-4-8-14)11-17(21)23-18-20-15-9-5-6-10-16(15)22-18/h2-10,13,19H,11-12H2,1H3
InChIKeyKMRNNCWQUDFWGC-UHFFFAOYSA-N
XLogP4.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
CID 673247
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid
CID 67932984
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
5-(benzylamino)hexan-3-one
CID 10998159
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate (CID 71422321) is S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate is CC(CC(=O)Sc1nc2ccccc2s1)NCc1ccccc1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate?
The InChIKey is KMRNNCWQUDFWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-13(19-12-14-7-3-2-4-8-14)11-17(21)23-18-20-15-9-5-6-10-16(15)22-18/h2-10,13,19H,11-12H2,1H3.
What are the key properties of S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate?
S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate has a molecular weight of 342.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate is sourced from PubChem (CID 71422321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).