(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one

C19H24N4O2S — CID 131919696

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCN1CCN([C@H]2CN(C(=O)/C=C/c3nc4ccccc4s3)C[C@@H]2O)CC1
InChIInChI=1S/C19H24N4O2S/c1-21-8-10-22(11-9-21)15-12-23(13-16(15)24)19(25)7-6-18-20-14-4-2-3-5-17(14)26-18/h2-7,15-16,24H,8-13H2,1H3/b7-6+/t15-,16-/m0/s1
InChIKeyZSFUNXKKFFGXQC-MIVXPEEVSA-N
MW372.49 g/mol
LogP1.13
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 131919696) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID131919696
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCN1CCN([C@H]2CN(C(=O)/C=C/c3nc4ccccc4s3)C[C@@H]2O)CC1
InChIInChI=1S/C19H24N4O2S/c1-21-8-10-22(11-9-21)15-12-23(13-16(15)24)19(25)7-6-18-20-14-4-2-3-5-17(14)26-18/h2-7,15-16,24H,8-13H2,1H3/b7-6+/t15-,16-/m0/s1
InChIKeyZSFUNXKKFFGXQC-MIVXPEEVSA-N
XLogP1.13
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
CID 131930540
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
9-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 131937065
3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 123472255
(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 2453598
(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
CID 131916772
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide
CID 131913701

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 131919696) is (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one is CN1CCN([C@H]2CN(C(=O)/C=C/c3nc4ccccc4s3)C[C@@H]2O)CC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZSFUNXKKFFGXQC-MIVXPEEVSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-21-8-10-22(11-9-21)15-12-23(13-16(15)24)19(25)7-6-18-20-14-4-2-3-5-17(14)26-18/h2-7,15-16,24H,8-13H2,1H3/b7-6+/t15-,16-/m0/s1.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 372.49 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 131919696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).