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

C20H22FN3O3S — CID 135625186

IUPAC(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3S/c1-3-13(2)18(20(25)22-12-14-8-10-15(21)11-9-14)23-19-16-6-4-5-7-17(16)28(26,27)24-19/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,18-/m0/s1
InChIKeyCHLKEFXMPRIWGT-UGSOOPFHSA-N
MW403.48 g/mol
LogP2.60
Rot. Bonds6

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

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide (PubChem CID 135625186) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide
PubChem CID135625186
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3S/c1-3-13(2)18(20(25)22-12-14-8-10-15(21)11-9-14)23-19-16-6-4-5-7-17(16)28(26,27)24-19/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,18-/m0/s1
InChIKeyCHLKEFXMPRIWGT-UGSOOPFHSA-N
XLogP2.60
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.60
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-[(4-fluorophenyl)methyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide (CID 135625186) is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide?
The InChIKey is CHLKEFXMPRIWGT-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-3-13(2)18(20(25)22-12-14-8-10-15(21)11-9-14)23-19-16-6-4-5-7-17(16)28(26,27)24-19/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,18-/m0/s1.
What are the key properties of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide?
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide has a molecular weight of 403.48 g/mol, XLogP of 2.60, 6 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-[(4-fluorophenyl)methyl]-3-methylpentanamide is sourced from PubChem (CID 135625186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).