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

C22H25N3O6S — CID 135570408

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C(/N=C1\NS(=O)(=O)c2ccccc21)C(C)C
InChIInChI=1S/C22H25N3O6S/c1-13(2)19(24-20-15-9-5-8-12-18(15)32(28,29)25-20)22(27)31-14(3)21(26)23-16-10-6-7-11-17(16)30-4/h5-14,19H,1-4H3,(H,23,26)(H,24,25)
InChIKeyBRYGNDBTCBYXFN-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.33
Rot. Bonds7

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

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate (PubChem CID 135570408) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
PubChem CID135570408
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)C(/N=C1\NS(=O)(=O)c2ccccc21)C(C)C
InChIInChI=1S/C22H25N3O6S/c1-13(2)19(24-20-15-9-5-8-12-18(15)32(28,29)25-20)22(27)31-14(3)21(26)23-16-10-6-7-11-17(16)30-4/h5-14,19H,1-4H3,(H,23,26)(H,24,25)
InChIKeyBRYGNDBTCBYXFN-UHFFFAOYSA-N
XLogP2.33
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135598025
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135550377
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135936323
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
[(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
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate (CID 135570408) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate is COc1ccccc1NC(=O)C(C)OC(=O)C(/N=C1\NS(=O)(=O)c2ccccc21)C(C)C.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
The InChIKey is BRYGNDBTCBYXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-13(2)19(24-20-15-9-5-8-12-18(15)32(28,29)25-20)22(27)31-14(3)21(26)23-16-10-6-7-11-17(16)30-4/h5-14,19H,1-4H3,(H,23,26)(H,24,25).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate has a molecular weight of 459.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate is sourced from PubChem (CID 135570408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).