N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

C20H18ClFN4O3S — CID 2892200

IUPACN-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccccc2Cl)N(NC(=O)c2cccc(F)c2)C1=S
InChIInChI=1S/C20H18ClFN4O3S/c1-2-25-19(29)16(11-17(27)23-15-9-4-3-8-14(15)21)26(20(25)30)24-18(28)12-6-5-7-13(22)10-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)
InChIKeyUEEDTDPTNAMYCF-UHFFFAOYSA-N
MW448.91 g/mol
LogP2.97
Rot. Bonds6

About N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide

N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 2892200) has the molecular formula C20H18ClFN4O3S and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
PubChem CID2892200
Molecular FormulaC20H18ClFN4O3S
Molecular Weight448.91 g/mol
Exact Mass448.08
IUPAC NameN-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccccc2Cl)N(NC(=O)c2cccc(F)c2)C1=S
InChIInChI=1S/C20H18ClFN4O3S/c1-2-25-19(29)16(11-17(27)23-15-9-4-3-8-14(15)21)26(20(25)30)24-18(28)12-6-5-7-13(22)10-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28)
InChIKeyUEEDTDPTNAMYCF-UHFFFAOYSA-N
XLogP2.97
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 2892200) is N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is CCN1C(=O)C(CC(=O)Nc2ccccc2Cl)N(NC(=O)c2cccc(F)c2)C1=S.
What is the InChIKey of N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The InChIKey is UEEDTDPTNAMYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S/c1-2-25-19(29)16(11-17(27)23-15-9-4-3-8-14(15)21)26(20(25)30)24-18(28)12-6-5-7-13(22)10-12/h3-10,16H,2,11H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 448.91 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 2892200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).