[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate

C20H15N3O4S — CID 2357989

IUPAC[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
SMILESCOc1ccc2nc(NC(=O)COC(=O)/C(C#N)=C/c3ccccc3)sc2c1
InChIInChI=1S/C20H15N3O4S/c1-26-15-7-8-16-17(10-15)28-20(22-16)23-18(24)12-27-19(25)14(11-21)9-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,22,23,24)/b14-9+
InChIKeyGIWPSMJRRJDCMH-NTEUORMPSA-N
MW393.42 g/mol
LogP3.39
Rot. Bonds6

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate (PubChem CID 2357989) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
PubChem CID2357989
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
SMILESCOc1ccc2nc(NC(=O)COC(=O)/C(C#N)=C/c3ccccc3)sc2c1
InChIInChI=1S/C20H15N3O4S/c1-26-15-7-8-16-17(10-15)28-20(22-16)23-18(24)12-27-19(25)14(11-21)9-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,22,23,24)/b14-9+
InChIKeyGIWPSMJRRJDCMH-NTEUORMPSA-N
XLogP3.39
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 2787362
3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1214164
2-(dicyanomethylideneamino)oxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 145337658
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 890141
2-(4-cyanophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 35727768
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2393453
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 23847548
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 2347857

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate (CID 2357989) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate is COc1ccc2nc(NC(=O)COC(=O)/C(C#N)=C/c3ccccc3)sc2c1.
What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is GIWPSMJRRJDCMH-NTEUORMPSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-26-15-7-8-16-17(10-15)28-20(22-16)23-18(24)12-27-19(25)14(11-21)9-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,22,23,24)/b14-9+.
What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate?
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 393.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 2357989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).