[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate

C21H22ClN3O5S — CID 135608956

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
SMILESCC(OC(=O)C(/N=C1\NS(=O)(=O)c2ccccc21)C(C)C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O5S/c1-12(2)18(24-19-16-6-4-5-7-17(16)31(28,29)25-19)21(27)30-13(3)20(26)23-15-10-8-14(22)9-11-15/h4-13,18H,1-3H3,(H,23,26)(H,24,25)
InChIKeyIDYGGKCVVGYQHB-UHFFFAOYSA-N
MW463.94 g/mol
LogP2.97
Rot. Bonds6

About [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate

[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate (PubChem CID 135608956) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
PubChem CID135608956
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
SMILESCC(OC(=O)C(/N=C1\NS(=O)(=O)c2ccccc21)C(C)C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O5S/c1-12(2)18(24-19-16-6-4-5-7-17(16)31(28,29)25-19)21(27)30-13(3)20(26)23-15-10-8-14(22)9-11-15/h4-13,18H,1-3H3,(H,23,26)(H,24,25)
InChIKeyIDYGGKCVVGYQHB-UHFFFAOYSA-N
XLogP2.97
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 136833601
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135598025
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135936323
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
[(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
(2-amino-2-oxoethyl) (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135597948
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 137269143
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 135901543

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate (CID 135608956) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate is CC(OC(=O)C(/N=C1\NS(=O)(=O)c2ccccc21)C(C)C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The InChIKey is IDYGGKCVVGYQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-12(2)18(24-19-16-6-4-5-7-17(16)31(28,29)25-19)21(27)30-13(3)20(26)23-15-10-8-14(22)9-11-15/h4-13,18H,1-3H3,(H,23,26)(H,24,25).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate has a molecular weight of 463.94 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate is sourced from PubChem (CID 135608956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).