(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide

C21H24FN3O3S — CID 135749980

IUPAC(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3S/c1-3-14(2)19(21(26)23-13-12-15-8-10-16(22)11-9-15)24-20-17-6-4-5-7-18(17)29(27,28)25-20/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,19-/m0/s1
InChIKeyCNIJLRVAXHIEAF-LIRRHRJNSA-N
MW417.51 g/mol
LogP2.64
Rot. Bonds7

About (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide (PubChem CID 135749980) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide
PubChem CID135749980
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3S/c1-3-14(2)19(21(26)23-13-12-15-8-10-16(22)11-9-15)24-20-17-6-4-5-7-18(17)29(27,28)25-20/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,19-/m0/s1
InChIKeyCNIJLRVAXHIEAF-LIRRHRJNSA-N
XLogP2.64
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide (CID 135749980) is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide?
The InChIKey is CNIJLRVAXHIEAF-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-3-14(2)19(21(26)23-13-12-15-8-10-16(22)11-9-15)24-20-17-6-4-5-7-18(17)29(27,28)25-20/h4-11,14,19H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide?
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide has a molecular weight of 417.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]-3-methylpentanamide is sourced from PubChem (CID 135749980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).