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

C12H13N2O4S2- — CID 135794826

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)[O-]
InChIInChI=1S/C12H14N2O4S2/c1-19-7-6-9(12(15)16)13-11-8-4-2-3-5-10(8)20(17,18)14-11/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1
InChIKeyAERAMFZBFSAFDP-VIFPVBQESA-M
MW313.38 g/mol
LogP-0.40
Rot. Bonds5

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

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate (PubChem CID 135794826) has the molecular formula C12H13N2O4S2- and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
PubChem CID135794826
Molecular FormulaC12H13N2O4S2-
Molecular Weight313.38 g/mol
Exact Mass313.03
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)[O-]
InChIInChI=1S/C12H14N2O4S2/c1-19-7-6-9(12(15)16)13-11-8-4-2-3-5-10(8)20(17,18)14-11/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1
InChIKeyAERAMFZBFSAFDP-VIFPVBQESA-M
XLogP-0.40
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate (CID 135794826) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (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)[O-].
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The InChIKey is AERAMFZBFSAFDP-VIFPVBQESA-M. The full InChI is InChI=1S/C12H14N2O4S2/c1-19-7-6-9(12(15)16)13-11-8-4-2-3-5-10(8)20(17,18)14-11/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate has a molecular weight of 313.38 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 135794826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).