4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid

C22H18Cl2N4O4S — CID 11504340

IUPAC4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C22H18Cl2N4O4S/c1-22(2)20(32)27(13-4-3-12(11-25)16(24)9-13)21(33)28(22)14-5-6-15(23)17(10-14)26-18(29)7-8-19(30)31/h3-6,9-10H,7-8H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyNAKBGWRLWYPWNO-UHFFFAOYSA-N
MW505.38 g/mol
LogP4.59
Rot. Bonds6

About 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid

4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid (PubChem CID 11504340) has the molecular formula C22H18Cl2N4O4S and a molecular weight of 505.38 g/mol. Its IUPAC name is 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid
PubChem CID11504340
Molecular FormulaC22H18Cl2N4O4S
Molecular Weight505.38 g/mol
Exact Mass504.04
IUPAC Name4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C22H18Cl2N4O4S/c1-22(2)20(32)27(13-4-3-12(11-25)16(24)9-13)21(33)28(22)14-5-6-15(23)17(10-14)26-18(29)7-8-19(30)31/h3-6,9-10H,7-8H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyNAKBGWRLWYPWNO-UHFFFAOYSA-N
XLogP4.59
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid (CID 11504340) is 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc(Cl)c(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid?
The InChIKey is NAKBGWRLWYPWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S/c1-22(2)20(32)27(13-4-3-12(11-25)16(24)9-13)21(33)28(22)14-5-6-15(23)17(10-14)26-18(29)7-8-19(30)31/h3-6,9-10H,7-8H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid?
4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid has a molecular weight of 505.38 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 11504340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).