(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one

C21H20ClFN3OS+ — CID 9238256

IUPAC(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19ClFN3OS/c22-16-13-15(5-7-17(16)23)6-8-21(27)26-11-9-25(10-12-26)14-20-24-18-3-1-2-4-19(18)28-20/h1-8,13H,9-12,14H2/p+1/b8-6+
InChIKeyLUYQUOJXHLRTBR-SOFGYWHQSA-O
MW416.93 g/mol
LogP3.03
Rot. Bonds4

About (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one (PubChem CID 9238256) has the molecular formula C21H20ClFN3OS+ and a molecular weight of 416.93 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
PubChem CID9238256
Molecular FormulaC21H20ClFN3OS+
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19ClFN3OS/c22-16-13-15(5-7-17(16)23)6-8-21(27)26-11-9-25(10-12-26)14-20-24-18-3-1-2-4-19(18)28-20/h1-8,13H,9-12,14H2/p+1/b8-6+
InChIKeyLUYQUOJXHLRTBR-SOFGYWHQSA-O
XLogP3.03
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 8797042
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8530371
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
CID 9225925
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
N-(3-chloro-4-fluorophenyl)-4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 44529380
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9011497

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one (CID 9238256) is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)c(Cl)c1)N1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one?
The InChIKey is LUYQUOJXHLRTBR-SOFGYWHQSA-O. The full InChI is InChI=1S/C21H19ClFN3OS/c22-16-13-15(5-7-17(16)23)6-8-21(27)26-11-9-25(10-12-26)14-20-24-18-3-1-2-4-19(18)28-20/h1-8,13H,9-12,14H2/p+1/b8-6+.
What are the key properties of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one has a molecular weight of 416.93 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 9238256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).