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

C19H16ClFN4O3S — CID 5223151

IUPACN-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESCNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1
InChIInChI=1S/C19H16ClFN4O3S/c1-22-16(26)10-15-18(28)24(14-7-5-12(20)6-8-14)19(29)25(15)23-17(27)11-3-2-4-13(21)9-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)
InChIKeySMTDIXXXBMGJOS-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.26
Rot. Bonds5

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

N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (PubChem CID 5223151) has the molecular formula C19H16ClFN4O3S and a molecular weight of 434.88 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
PubChem CID5223151
Molecular FormulaC19H16ClFN4O3S
Molecular Weight434.88 g/mol
Exact Mass434.06
IUPAC NameN-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
SMILESCNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1
InChIInChI=1S/C19H16ClFN4O3S/c1-22-16(26)10-15-18(28)24(14-7-5-12(20)6-8-14)19(29)25(15)23-17(27)11-3-2-4-13(21)9-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27)
InChIKeySMTDIXXXBMGJOS-UHFFFAOYSA-N
XLogP2.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.26
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-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide (CID 5223151) is N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is CNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
The InChIKey is SMTDIXXXBMGJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3S/c1-22-16(26)10-15-18(28)24(14-7-5-12(20)6-8-14)19(29)25(15)23-17(27)11-3-2-4-13(21)9-11/h2-9,15H,10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide?
N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide has a molecular weight of 434.88 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 5223151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).