3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one

C20H19N5O4S — CID 54027425

IUPAC3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2cc([N+](=O)[O-])ccc21)N1CCN(N=Cc2ccccc2)CC1
InChIInChI=1S/C20H19N5O4S/c26-19(14-24-17-7-6-16(25(28)29)12-18(17)30-20(24)27)22-8-10-23(11-9-22)21-13-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyLDELGGAACPJXET-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.15
Rot. Bonds5

About 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one

3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one (PubChem CID 54027425) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one
PubChem CID54027425
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2cc([N+](=O)[O-])ccc21)N1CCN(N=Cc2ccccc2)CC1
InChIInChI=1S/C20H19N5O4S/c26-19(14-24-17-7-6-16(25(28)29)12-18(17)30-20(24)27)22-8-10-23(11-9-22)21-13-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyLDELGGAACPJXET-UHFFFAOYSA-N
XLogP2.15
TPSA101.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

3-[2-(4-nitrosopiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 21278839
2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
CID 53080446
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
6-nitro-3-propanoyl-1,3-benzothiazol-2-one
CID 676684
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
(Z)-N-(4-benzhydrylpiperazin-1-yl)-1-(3-nitrophenyl)methanimine
CID 5342991
ethyl 2-[6-nitro-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4093411
2-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid
CID 3832891
N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 117071547
6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 60529412
2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one (CID 54027425) is 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one is O=C(Cn1c(=O)sc2cc([N+](=O)[O-])ccc21)N1CCN(N=Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one?
The InChIKey is LDELGGAACPJXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c26-19(14-24-17-7-6-16(25(28)29)12-18(17)30-20(24)27)22-8-10-23(11-9-22)21-13-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one?
3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one has a molecular weight of 425.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(benzylideneamino)piperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzothiazol-2-one is sourced from PubChem (CID 54027425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).