[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate

C26H22N4O4S — CID 73338536

IUPAC[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1
InChIInChI=1S/C26H22N4O4S/c31-25(12-9-19-5-4-8-21(17-19)30(32)33)34-22-10-11-23-24(18-22)35-26(27-23)29-15-13-28(14-16-29)20-6-2-1-3-7-20/h1-12,17-18H,13-16H2
InChIKeyHFITYXGKGGLPGC-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.15
Rot. Bonds6

About [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate

[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 73338536) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID73338536
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1
InChIInChI=1S/C26H22N4O4S/c31-25(12-9-19-5-4-8-21(17-19)30(32)33)34-22-10-11-23-24(18-22)35-26(27-23)29-15-13-28(14-16-29)20-6-2-1-3-7-20/h1-12,17-18H,13-16H2
InChIKeyHFITYXGKGGLPGC-UHFFFAOYSA-N
XLogP5.15
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 18575579
[2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 78737698
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
[2-(4-ethylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-nitrobenzoate
CID 8610991
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 7292567
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 44945130
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
(4-methoxyphenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539186
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 73452278

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate (CID 73338536) is [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate is O=C(C=Cc1cccc([N+](=O)[O-])c1)Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1.
What is the InChIKey of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is HFITYXGKGGLPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c31-25(12-9-19-5-4-8-21(17-19)30(32)33)34-22-10-11-23-24(18-22)35-26(27-23)29-15-13-28(14-16-29)20-6-2-1-3-7-20/h1-12,17-18H,13-16H2.
What are the key properties of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate?
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 486.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 73338536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).