(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide

C20H23N3O3S — CID 135901543

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
SMILESCC(C)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)18(20(24)21-14(3)15-9-5-4-6-10-15)22-19-16-11-7-8-12-17(16)27(25,26)23-19/h4-14,18H,1-3H3,(H,21,24)(H,22,23)/t14-,18+/m0/s1
InChIKeyQXKCJBNHQQUMHV-KBXCAEBGSA-N
MW385.49 g/mol
LogP2.63
Rot. Bonds5

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 135901543) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
PubChem CID135901543
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
SMILESCC(C)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)18(20(24)21-14(3)15-9-5-4-6-10-15)22-19-16-11-7-8-12-17(16)27(25,26)23-19/h4-14,18H,1-3H3,(H,21,24)(H,22,23)/t14-,18+/m0/s1
InChIKeyQXKCJBNHQQUMHV-KBXCAEBGSA-N
XLogP2.63
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.63
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

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 136784782
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[2-(2-methylphenyl)ethyl]butanamide
CID 135931925
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 135890817
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 135925781
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135875096
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 135915881
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 135953904
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
CID 135711275

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide (CID 135901543) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide is CC(C)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is QXKCJBNHQQUMHV-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13(2)18(20(24)21-14(3)15-9-5-4-6-10-15)22-19-16-11-7-8-12-17(16)27(25,26)23-19/h4-14,18H,1-3H3,(H,21,24)(H,22,23)/t14-,18+/m0/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide has a molecular weight of 385.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 135901543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).