(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C20H17BrN4O3S — CID 18575579

IUPAC(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C20H17BrN4O3S/c21-15-5-6-17-18(13-15)29-20(22-17)24-10-8-23(9-11-24)19(26)7-4-14-2-1-3-16(12-14)25(27)28/h1-7,12-13H,8-11H2/b7-4+
InChIKeyIMTBVYPNNHFTKV-QPJJXVBHSA-N
MW473.35 g/mol
LogP4.33
Rot. Bonds4

About (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 18575579) has the molecular formula C20H17BrN4O3S and a molecular weight of 473.35 g/mol. Its IUPAC name is (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID18575579
Molecular FormulaC20H17BrN4O3S
Molecular Weight473.35 g/mol
Exact Mass472.02
IUPAC Name(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C20H17BrN4O3S/c21-15-5-6-17-18(13-15)29-20(22-17)24-10-8-23(9-11-24)19(26)7-4-14-2-1-3-16(12-14)25(27)28/h1-7,12-13H,8-11H2/b7-4+
InChIKeyIMTBVYPNNHFTKV-QPJJXVBHSA-N
XLogP4.33
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43982357
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 73338536
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide
CID 44941924
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 41115595
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 71962571

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 18575579) is (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is IMTBVYPNNHFTKV-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H17BrN4O3S/c21-15-5-6-17-18(13-15)29-20(22-17)24-10-8-23(9-11-24)19(26)7-4-14-2-1-3-16(12-14)25(27)28/h1-7,12-13H,8-11H2/b7-4+.
What are the key properties of (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 473.35 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 18575579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).