methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate

C18H18N2O5S — CID 136595770

IUPACmethyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(O)cc1)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N2O5S/c1-25-17(22)11-13(10-12-6-8-14(21)9-7-12)19-18-15-4-2-3-5-16(15)26(23,24)20-18/h2-9,13,21H,10-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyBTJOHCYUASNXEX-ZDUSSCGKSA-N
MW374.42 g/mol
LogP1.61
Rot. Bonds5

About methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate

methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate (PubChem CID 136595770) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate
PubChem CID136595770
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namemethyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(O)cc1)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N2O5S/c1-25-17(22)11-13(10-12-6-8-14(21)9-7-12)19-18-15-4-2-3-5-16(15)26(23,24)20-18/h2-9,13,21H,10-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyBTJOHCYUASNXEX-ZDUSSCGKSA-N
XLogP1.61
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.61
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

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 137262068
(4-methylphenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596377
(2-amino-2-oxoethyl) (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135597948
(3,4-dichlorophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582697
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935668
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate?
The IUPAC name of methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate (CID 136595770) is methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate?
The canonical SMILES for methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate is COC(=O)C[C@H](Cc1ccc(O)cc1)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate?
The InChIKey is BTJOHCYUASNXEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-25-17(22)11-13(10-12-6-8-14(21)9-7-12)19-18-15-4-2-3-5-16(15)26(23,24)20-18/h2-9,13,21H,10-11H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate?
methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate has a molecular weight of 374.42 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 136595770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).