(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one

C16H21N3O2S — CID 70261230

IUPAC(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\Sc2ccc(O)cc2N1CCN1CCNCC1
InChIInChI=1S/C16H21N3O2S/c1-12(20)10-16-19(9-8-18-6-4-17-5-7-18)14-11-13(21)2-3-15(14)22-16/h2-3,10-11,17,21H,4-9H2,1H3/b16-10-
InChIKeySCKKDRHIYWOGNI-YBEGLDIGSA-N
MW319.43 g/mol
LogP1.64
Rot. Bonds4

About (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one

(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one (PubChem CID 70261230) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
PubChem CID70261230
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\Sc2ccc(O)cc2N1CCN1CCNCC1
InChIInChI=1S/C16H21N3O2S/c1-12(20)10-16-19(9-8-18-6-4-17-5-7-18)14-11-13(21)2-3-15(14)22-16/h2-3,10-11,17,21H,4-9H2,1H3/b16-10-
InChIKeySCKKDRHIYWOGNI-YBEGLDIGSA-N
XLogP1.64
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
10-(3-piperazin-1-ylpropyl)phenothiazine-2-carboxamide
CID 25008399
(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70260605
2,4-dihydroxy-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265416
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
CID 10175468
10-(3-piperazin-1-ylpropyl)-2-propan-2-ylphenothiazine
CID 70892769
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
CID 61057832
1-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanone
CID 178104627
3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol
CID 14241699

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one (CID 70261230) is (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one is CC(=O)/C=C1\Sc2ccc(O)cc2N1CCN1CCNCC1.
What is the InChIKey of (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one?
The InChIKey is SCKKDRHIYWOGNI-YBEGLDIGSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12(20)10-16-19(9-8-18-6-4-17-5-7-18)14-11-13(21)2-3-15(14)22-16/h2-3,10-11,17,21H,4-9H2,1H3/b16-10-.
What are the key properties of (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one?
(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one has a molecular weight of 319.43 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one is sourced from PubChem (CID 70261230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).