[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C20H13ClF3NO3S2 — CID 2357452

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H13ClF3NO3S2/c21-15-6-5-12(20(22,23)24)9-16(15)25-18(26)11-28-19(27)14(17-4-2-8-30-17)10-13-3-1-7-29-13/h1-10H,11H2,(H,25,26)/b14-10+
InChIKeyJFSIGFUOAJTJAX-GXDHUFHOSA-N
MW471.91 g/mol
LogP6.20
Rot. Bonds6

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 2357452) has the molecular formula C20H13ClF3NO3S2 and a molecular weight of 471.91 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID2357452
Molecular FormulaC20H13ClF3NO3S2
Molecular Weight471.91 g/mol
Exact Mass471.00
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H13ClF3NO3S2/c21-15-6-5-12(20(22,23)24)9-16(15)25-18(26)11-28-19(27)14(17-4-2-8-30-17)10-13-3-1-7-29-13/h1-10H,11H2,(H,25,26)/b14-10+
InChIKeyJFSIGFUOAJTJAX-GXDHUFHOSA-N
XLogP6.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 56.20
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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 2357452) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is JFSIGFUOAJTJAX-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H13ClF3NO3S2/c21-15-6-5-12(20(22,23)24)9-16(15)25-18(26)11-28-19(27)14(17-4-2-8-30-17)10-13-3-1-7-29-13/h1-10H,11H2,(H,25,26)/b14-10+.
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 471.91 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2357452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).