8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid

C19H26N2O7S — CID 24835417

IUPAC8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid
SMILESCCC(C)NCC(O)COc1cccc2c1SCC(=O)N2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H22N2O3S.C4H4O4/c1-3-10(2)16-7-11(18)8-20-13-6-4-5-12-15(13)21-9-14(19)17-12;5-3(6)1-2-4(7)8/h4-6,10-11,16,18H,3,7-9H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCPISZHCTHPWBFY-WLHGVMLRSA-N
MW426.49 g/mol
LogP1.57
Rot. Bonds9

About 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid

8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid (PubChem CID 24835417) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid
PubChem CID24835417
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid
SMILESCCC(C)NCC(O)COc1cccc2c1SCC(=O)N2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H22N2O3S.C4H4O4/c1-3-10(2)16-7-11(18)8-20-13-6-4-5-12-15(13)21-9-14(19)17-12;5-3(6)1-2-4(7)8/h4-6,10-11,16,18H,3,7-9H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCPISZHCTHPWBFY-WLHGVMLRSA-N
XLogP1.57
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid with MolForge

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Related Compounds

6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20531643
1-(butan-2-ylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 20517366
ethane;5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 143124186
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840939
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
CID 24835399
1-(2-bromophenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 4728858
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
1-(1,2-benzothiazol-4-yloxy)-3-(butan-2-ylamino)propan-2-ol
CID 3051857
benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide
CID 10482432

Frequently Asked Questions

What is the IUPAC name of 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid?
The IUPAC name of 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid (CID 24835417) is 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid?
The canonical SMILES for 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid is CCC(C)NCC(O)COc1cccc2c1SCC(=O)N2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid?
The InChIKey is CPISZHCTHPWBFY-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H22N2O3S.C4H4O4/c1-3-10(2)16-7-11(18)8-20-13-6-4-5-12-15(13)21-9-14(19)17-12;5-3(6)1-2-4(7)8/h4-6,10-11,16,18H,3,7-9H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid?
8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid has a molecular weight of 426.49 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 24835417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).