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

C19H18N4O4S — CID 3724414

IUPACN-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)C2CC(N)=O)c1
InChIInChI=1S/C19H18N4O4S/c1-27-14-9-5-6-12(10-14)17(25)21-23-15(11-16(20)24)18(26)22(19(23)28)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,20,24)(H,21,25)
InChIKeyKAAMTIZQCZGSQW-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.22
Rot. Bonds6

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

N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide (PubChem CID 3724414) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
PubChem CID3724414
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)C2CC(N)=O)c1
InChIInChI=1S/C19H18N4O4S/c1-27-14-9-5-6-12(10-14)17(25)21-23-15(11-16(20)24)18(26)22(19(23)28)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,20,24)(H,21,25)
InChIKeyKAAMTIZQCZGSQW-UHFFFAOYSA-N
XLogP1.22
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.22
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 N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide (CID 3724414) is N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide is COc1cccc(C(=O)NN2C(=S)N(c3ccccc3)C(=O)C2CC(N)=O)c1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?
The InChIKey is KAAMTIZQCZGSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-27-14-9-5-6-12(10-14)17(25)21-23-15(11-16(20)24)18(26)22(19(23)28)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,20,24)(H,21,25).
What are the key properties of N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?
N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide has a molecular weight of 398.44 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 3724414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).