S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride

C20H26Cl2N4O2S2 — CID 21119797

IUPACS-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride
SMILESCl.Cl.O=C(SCCN1CCN(CCO)CC1)N1c2ccccc2Sc2cccnc21
InChIInChI=1S/C20H24N4O2S2.2ClH/c25-14-12-22-8-10-23(11-9-22)13-15-27-20(26)24-16-4-1-2-5-17(16)28-18-6-3-7-21-19(18)24;;/h1-7,25H,8-15H2;2*1H
InChIKeyCALHISQWVNJNPH-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.99
Rot. Bonds5

About S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride

S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride (PubChem CID 21119797) has the molecular formula C20H26Cl2N4O2S2 and a molecular weight of 489.49 g/mol. Its IUPAC name is S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride.

Molecular Properties

Compound NameS-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride
PubChem CID21119797
Molecular FormulaC20H26Cl2N4O2S2
Molecular Weight489.49 g/mol
Exact Mass488.09
IUPAC NameS-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride
SMILESCl.Cl.O=C(SCCN1CCN(CCO)CC1)N1c2ccccc2Sc2cccnc21
InChIInChI=1S/C20H24N4O2S2.2ClH/c25-14-12-22-8-10-23(11-9-22)13-15-27-20(26)24-16-4-1-2-5-17(16)28-18-6-3-7-21-19(18)24;;/h1-7,25H,8-15H2;2*1H
InChIKeyCALHISQWVNJNPH-UHFFFAOYSA-N
XLogP3.99
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylpiperidin-4-yl) pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
CID 3048139
3-methyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylbut-2-en-1-one
CID 110179797
5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride
CID 75488751
2-(4-methylpiperazin-1-yl)-1-phenothiazin-10-ylethanone;hydrochloride
CID 2873620
3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110173971
[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 110175025
2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110174347
1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone;2-(2-piperidin-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
CID 69399566
10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
CID 127029435
3-[bis(prop-2-enyl)amino]propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate;hydrochloride
CID 3048190
S-(1H-imidazol-2-yl) phenothiazine-10-carbothioate
CID 23987791
(3-oxo-3-phenothiazin-10-ylpropyl) 4-pyridin-2-ylpiperazine-1-carbodithioate
CID 134821541

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride?
The IUPAC name of S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride (CID 21119797) is S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride.
What is the SMILES notation for S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride?
The canonical SMILES for S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride is Cl.Cl.O=C(SCCN1CCN(CCO)CC1)N1c2ccccc2Sc2cccnc21.
What is the InChIKey of S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride?
The InChIKey is CALHISQWVNJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2.2ClH/c25-14-12-22-8-10-23(11-9-22)13-15-27-20(26)24-16-4-1-2-5-17(16)28-18-6-3-7-21-19(18)24;;/h1-7,25H,8-15H2;2*1H.
What are the key properties of S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride?
S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride has a molecular weight of 489.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl] pyrido[3,2-b][1,4]benzothiazine-10-carbothioate;dihydrochloride is sourced from PubChem (CID 21119797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).