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

C18H14ClFN4O3S — CID 4275846

IUPACN-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1
InChIInChI=1S/C18H14ClFN4O3S/c19-11-4-6-13(7-5-11)23-17(27)14(9-15(21)25)24(18(23)28)22-16(26)10-2-1-3-12(20)8-10/h1-8,14H,9H2,(H2,21,25)(H,22,26)
InChIKeyKOYOUKHNHXQNRP-UHFFFAOYSA-N
MW420.85 g/mol
LogP2.00
Rot. Bonds5

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

N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 4275846) has the molecular formula C18H14ClFN4O3S and a molecular weight of 420.85 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
PubChem CID4275846
Molecular FormulaC18H14ClFN4O3S
Molecular Weight420.85 g/mol
Exact Mass420.05
IUPAC NameN-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1
InChIInChI=1S/C18H14ClFN4O3S/c19-11-4-6-13(7-5-11)23-17(27)14(9-15(21)25)24(18(23)28)22-16(26)10-2-1-3-12(20)8-10/h1-8,14H,9H2,(H2,21,25)(H,22,26)
InChIKeyKOYOUKHNHXQNRP-UHFFFAOYSA-N
XLogP2.00
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.00
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-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 4275846) is N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is NC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The InChIKey is KOYOUKHNHXQNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3S/c19-11-4-6-13(7-5-11)23-17(27)14(9-15(21)25)24(18(23)28)22-16(26)10-2-1-3-12(20)8-10/h1-8,14H,9H2,(H2,21,25)(H,22,26).
What are the key properties of N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 420.85 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 4275846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).