2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide

C20H23N3O3S2 — CID 135549158

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H23N3O3S2/c1-27-14-12-17(20(24)21-13-11-15-7-3-2-4-8-15)22-19-16-9-5-6-10-18(16)28(25,26)23-19/h2-10,17H,11-14H2,1H3,(H,21,24)(H,22,23)
InChIKeyDJOUPBZKAMPMMH-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.21
Rot. Bonds8

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide (PubChem CID 135549158) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide
PubChem CID135549158
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H23N3O3S2/c1-27-14-12-17(20(24)21-13-11-15-7-3-2-4-8-15)22-19-16-9-5-6-10-18(16)28(25,26)23-19/h2-10,17H,11-14H2,1H3,(H,21,24)(H,22,23)
InChIKeyDJOUPBZKAMPMMH-UHFFFAOYSA-N
XLogP2.21
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide (CID 135549158) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide is CSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide?
The InChIKey is DJOUPBZKAMPMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-27-14-12-17(20(24)21-13-11-15-7-3-2-4-8-15)22-19-16-9-5-6-10-18(16)28(25,26)23-19/h2-10,17H,11-14H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide has a molecular weight of 417.56 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 135549158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).