(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one

C19H26N2O7S — CID 24835399

IUPAC(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
SMILESCC(C)(C)NCC(O)COc1ccc2c(c1)NC(=O)CS2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H22N2O3S.C4H4O4/c1-15(2,3)16-7-10(18)8-20-11-4-5-13-12(6-11)17-14(19)9-21-13;5-3(6)1-2-4(7)8/h4-6,10,16,18H,7-9H2,1-3H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKVCGOGBCAGHEGA-WLHGVMLRSA-N
MW426.49 g/mol
LogP1.57
Rot. Bonds7

About (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one

(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one (PubChem CID 24835399) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
PubChem CID24835399
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
SMILESCC(C)(C)NCC(O)COc1ccc2c(c1)NC(=O)CS2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H22N2O3S.C4H4O4/c1-15(2,3)16-7-10(18)8-20-11-4-5-13-12(6-11)17-14(19)9-21-13;5-3(6)1-2-4(7)8/h4-6,10,16,18H,7-9H2,1-3H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKVCGOGBCAGHEGA-WLHGVMLRSA-N
XLogP1.57
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
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 (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol
CID 70360449
6-(2-aminoethoxy)-4H-1,4-benzothiazin-3-one
CID 82494635
8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid
CID 24835417
bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941090
benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
(E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)
CID 24832569
(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid
CID 116865955
(4-ethoxyphenyl) 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26686340
6-[3-(tert-butylamino)-2-hydroxypropoxy]-2,2-dimethyl-3,4-dihydronaphthalen-1-one;hydrochloride
CID 117068918
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one (CID 24835399) is (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one is CC(C)(C)NCC(O)COc1ccc2c(c1)NC(=O)CS2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one?
The InChIKey is KVCGOGBCAGHEGA-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H22N2O3S.C4H4O4/c1-15(2,3)16-7-10(18)8-20-11-4-5-13-12(6-11)17-14(19)9-21-13;5-3(6)1-2-4(7)8/h4-6,10,16,18H,7-9H2,1-3H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one?
(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one has a molecular weight of 426.49 g/mol, XLogP of 1.57, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 24835399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).