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

C21H24ClN3O3S — CID 135562857

IUPAC(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O3S/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
InChIKeyTYVMZCAKIYZCRF-LIRRHRJNSA-N
MW433.96 g/mol
LogP3.15
Rot. Bonds7

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

(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide (PubChem CID 135562857) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is (2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
PubChem CID135562857
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O3S/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
InChIKeyTYVMZCAKIYZCRF-LIRRHRJNSA-N
XLogP3.15
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
CID 135711275
N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 135957759
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935668
(2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135800332
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[2-(2-methylphenyl)ethyl]butanamide
CID 135931925
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(3-propan-2-ylphenyl)pentanamide
CID 135857952
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135798303
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757071
N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide
CID 135795961
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135749974

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide (CID 135562857) is (2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide?
The InChIKey is TYVMZCAKIYZCRF-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/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)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide?
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide has a molecular weight of 433.96 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide is sourced from PubChem (CID 135562857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).