[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C22H16N2O3S — CID 2107162

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc2ccccc12
InChIInChI=1S/C22H16N2O3S/c25-20(23-17-10-5-7-15-6-1-2-8-16(15)17)14-27-22(26)13-12-21-24-18-9-3-4-11-19(18)28-21/h1-13H,14H2,(H,23,25)/b13-12+
InChIKeyXDSWNYBKZFQYME-OUKQBFOZSA-N
MW388.45 g/mol
LogP4.64
Rot. Bonds5

About [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 2107162) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID2107162
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc2ccccc12
InChIInChI=1S/C22H16N2O3S/c25-20(23-17-10-5-7-15-6-1-2-8-16(15)17)14-27-22(26)13-12-21-24-18-9-3-4-11-19(18)28-21/h1-13H,14H2,(H,23,25)/b13-12+
InChIKeyXDSWNYBKZFQYME-OUKQBFOZSA-N
XLogP4.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-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

[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2361418
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 2367587
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2385257
N-(3-(benzo[d]thiazol-2-yl)phenyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
CID 3505101
N-(4-(benzo[d]thiazol-2-yl)phenyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
CID 4608040
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 5056165
[2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2078977
[2-(2,4-Dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364238
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 5179211
N-naphthalen-1-yl-1,3-benzothiazole-2-carboxamide
CID 12471990
4-(1,3-benzothiazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
CID 155519494
(E)-4-[3-(1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 71712316

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 2107162) is [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is XDSWNYBKZFQYME-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H16N2O3S/c25-20(23-17-10-5-7-15-6-1-2-8-16(15)17)14-27-22(26)13-12-21-24-18-9-3-4-11-19(18)28-21/h1-13H,14H2,(H,23,25)/b13-12+.
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 388.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 2107162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).