cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate

C14H15N3O4S2 — CID 135736574

IUPACcyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC#N
InChIInChI=1S/C14H15N3O4S2/c1-22-9-6-11(14(18)21-8-7-15)16-13-10-4-2-3-5-12(10)23(19,20)17-13/h2-5,11H,6,8-9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyFLDIQMHJCAPNMD-NSHDSACASA-N
MW353.43 g/mol
LogP0.91
Rot. Bonds6

About cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate

cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate (PubChem CID 135736574) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
PubChem CID135736574
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Namecyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC#N
InChIInChI=1S/C14H15N3O4S2/c1-22-9-6-11(14(18)21-8-7-15)16-13-10-4-2-3-5-12(10)23(19,20)17-13/h2-5,11H,6,8-9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyFLDIQMHJCAPNMD-NSHDSACASA-N
XLogP0.91
TPSA108.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The IUPAC name of cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate (CID 135736574) is cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate is CSCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The InChIKey is FLDIQMHJCAPNMD-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-22-9-6-11(14(18)21-8-7-15)16-13-10-4-2-3-5-12(10)23(19,20)17-13/h2-5,11H,6,8-9H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate has a molecular weight of 353.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 135736574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).