but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole

C15H16ClN3O4S — CID 68654648

IUPACbut-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCNCC3)sc2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H12ClN3S.C4H4O4/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15;5-3(6)1-2-4(7)8/h1-2,7,13H,3-6H2;1-2H,(H,5,6)(H,7,8)
InChIKeyPROJMLURZOHATQ-UHFFFAOYSA-N
MW369.83 g/mol
LogP2.07
Rot. Bonds3

About but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole

but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole (PubChem CID 68654648) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Namebut-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
PubChem CID68654648
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC Namebut-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
SMILESClc1ccc2nc(N3CCNCC3)sc2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H12ClN3S.C4H4O4/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15;5-3(6)1-2-4(7)8/h1-2,7,13H,3-6H2;1-2H,(H,5,6)(H,7,8)
InChIKeyPROJMLURZOHATQ-UHFFFAOYSA-N
XLogP2.07
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
1-(2-piperazin-1-yl-1,3-benzothiazol-6-yl)ethanone
CID 153084897
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
6-bromo-2-piperazin-1-yl-1,3-benzothiazole
CID 42281675
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-chlorophenyl)sulfonylpropan-1-one
CID 27370389
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole?
The IUPAC name of but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole (CID 68654648) is but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole.
What is the SMILES notation for but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole?
The canonical SMILES for but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole is Clc1ccc2nc(N3CCNCC3)sc2c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole?
The InChIKey is PROJMLURZOHATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S.C4H4O4/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15;5-3(6)1-2-4(7)8/h1-2,7,13H,3-6H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole?
but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole has a molecular weight of 369.83 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 68654648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).