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

C18H12Cl2N2O3S — CID 2107873

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H12Cl2N2O3S/c19-11-4-3-6-13(18(11)20)21-15(23)10-25-17(24)9-8-16-22-12-5-1-2-7-14(12)26-16/h1-9H,10H2,(H,21,23)/b9-8+
InChIKeyYOWMWVQKGIISQK-CMDGGOBGSA-N
MW407.28 g/mol
LogP4.80
Rot. Bonds5

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

[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 2107873) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID2107873
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H12Cl2N2O3S/c19-11-4-3-6-13(18(11)20)21-15(23)10-25-17(24)9-8-16-22-12-5-1-2-7-14(12)26-16/h1-9H,10H2,(H,21,23)/b9-8+
InChIKeyYOWMWVQKGIISQK-CMDGGOBGSA-N
XLogP4.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907565
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907629
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907545
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 42903738
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 71953152
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605177

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 2107873) is [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is YOWMWVQKGIISQK-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c19-11-4-3-6-13(18(11)20)21-15(23)10-25-17(24)9-8-16-22-12-5-1-2-7-14(12)26-16/h1-9H,10H2,(H,21,23)/b9-8+.
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 407.28 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 2107873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).