(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate

C15H18N2O3S3 — CID 17308889

IUPAC(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)OCn1c(=S)sc2ccccc21
InChIInChI=1S/C15H18N2O3S3/c1-10(18)16-11(7-8-22-2)14(19)20-9-17-12-5-3-4-6-13(12)23-15(17)21/h3-6,11H,7-9H2,1-2H3,(H,16,18)
InChIKeyWOBGRPTVRVWGQJ-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.19
Rot. Bonds7

About (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate

(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate (PubChem CID 17308889) has the molecular formula C15H18N2O3S3 and a molecular weight of 370.52 g/mol. Its IUPAC name is (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate
PubChem CID17308889
Molecular FormulaC15H18N2O3S3
Molecular Weight370.52 g/mol
Exact Mass370.05
IUPAC Name(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)OCn1c(=S)sc2ccccc21
InChIInChI=1S/C15H18N2O3S3/c1-10(18)16-11(7-8-22-2)14(19)20-9-17-12-5-3-4-6-13(12)23-15(17)21/h3-6,11H,7-9H2,1-2H3,(H,16,18)
InChIKeyWOBGRPTVRVWGQJ-UHFFFAOYSA-N
XLogP3.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate (CID 17308889) is (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate is CSCCC(NC(C)=O)C(=O)OCn1c(=S)sc2ccccc21.
What is the InChIKey of (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is WOBGRPTVRVWGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S3/c1-10(18)16-11(7-8-22-2)14(19)20-9-17-12-5-3-4-6-13(12)23-15(17)21/h3-6,11H,7-9H2,1-2H3,(H,16,18).
What are the key properties of (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate?
(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 370.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1,3-benzothiazol-3-yl)methyl 2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 17308889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).