[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C19H13ClFNO3S2 — CID 2092358

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H13ClFNO3S2/c20-12-5-6-16(15(21)9-12)22-18(23)11-25-19(24)14(17-4-2-8-27-17)10-13-3-1-7-26-13/h1-10H,11H2,(H,22,23)/b14-10+
InChIKeyJCFQQJNIOFYRHR-GXDHUFHOSA-N
MW421.90 g/mol
LogP5.32
Rot. Bonds6

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 2092358) has the molecular formula C19H13ClFNO3S2 and a molecular weight of 421.90 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID2092358
Molecular FormulaC19H13ClFNO3S2
Molecular Weight421.90 g/mol
Exact Mass421.00
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H13ClFNO3S2/c20-12-5-6-16(15(21)9-12)22-18(23)11-25-19(24)14(17-4-2-8-27-17)10-13-3-1-7-26-13/h1-10H,11H2,(H,22,23)/b14-10+
InChIKeyJCFQQJNIOFYRHR-GXDHUFHOSA-N
XLogP5.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 2092358) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is JCFQQJNIOFYRHR-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H13ClFNO3S2/c20-12-5-6-16(15(21)9-12)22-18(23)11-25-19(24)14(17-4-2-8-27-17)10-13-3-1-7-26-13/h1-10H,11H2,(H,22,23)/b14-10+.
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 421.90 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2092358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).