[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate

C22H16N2O4S — CID 1348228

IUPAC[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C22H16N2O4S/c25-21(14-13-16-7-2-1-3-8-16)28-18-10-6-9-17(15-18)23-22-19-11-4-5-12-20(19)29(26,27)24-22/h1-15H,(H,23,24)/b14-13+
InChIKeyBBHPCHXJRUCTAM-BUHFOSPRSA-N
MW404.45 g/mol
LogP3.87
Rot. Bonds4

About [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate

[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 1348228) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID1348228
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C22H16N2O4S/c25-21(14-13-16-7-2-1-3-8-16)28-18-10-6-9-17(15-18)23-22-19-11-4-5-12-20(19)29(26,27)24-22/h1-15H,(H,23,24)/b14-13+
InChIKeyBBHPCHXJRUCTAM-BUHFOSPRSA-N
XLogP3.87
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-chloro-2-phenylacetate
CID 21213578
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate
CID 1326378
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39199925
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6124036
(3,5-diaminophenyl) 3-phenylprop-2-enoate
CID 69435702
[4-(3-phenylprop-2-enoylamino)phenyl] 3-phenylprop-2-enoate
CID 1234500
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074

Frequently Asked Questions

What is the IUPAC name of [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate (CID 1348228) is [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is BBHPCHXJRUCTAM-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-21(14-13-16-7-2-1-3-8-16)28-18-10-6-9-17(15-18)23-22-19-11-4-5-12-20(19)29(26,27)24-22/h1-15H,(H,23,24)/b14-13+.
What are the key properties of [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate?
[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 404.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 1348228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).