(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide

C20H22ClN3O3S — CID 135857752

IUPAC(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-13(2)18(20(25)24(3)12-14-7-6-8-15(21)11-14)22-19-16-9-4-5-10-17(16)28(26,27)23-19/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyJIQMSTDKOCOBKN-SFHVURJKSA-N
MW419.93 g/mol
LogP3.06
Rot. Bonds5

About (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide

(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide (PubChem CID 135857752) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide
PubChem CID135857752
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-13(2)18(20(25)24(3)12-14-7-6-8-15(21)11-14)22-19-16-9-4-5-10-17(16)28(26,27)23-19/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyJIQMSTDKOCOBKN-SFHVURJKSA-N
XLogP3.06
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide
CID 135883720
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 136827026
(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
CID 136699002
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 136995324
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135936323
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 135925781
(3,4-dichlorophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582697
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
2-(azetidin-3-yl)-N-[(3-chlorophenyl)methyl]-N-methylpropanamide
CID 116676134

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide (CID 135857752) is (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide is CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide?
The InChIKey is JIQMSTDKOCOBKN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-13(2)18(20(25)24(3)12-14-7-6-8-15(21)11-14)22-19-16-9-4-5-10-17(16)28(26,27)23-19/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide?
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide has a molecular weight of 419.93 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 135857752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).