(5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

C20H17ClN6O4 — CID 41082147

About (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

(5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 41082147) has the molecular formula C20H17ClN6O4 and a molecular weight of 440.85 g/mol. Its IUPAC name is (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 41082147
• Molecular Formula: C20H17ClN6O4
• Molecular Weight: 440.85 g/mol
• Exact Mass: 440.10
• IUPAC Name: (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
• SMILES: C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCO3)C1=O
• InChI: InChI=1S/C20H17ClN6O4/c1-20(13-3-2-4-14(9-13)27-11-22-24-25-27)18(28)26(19(29)23-20)10-12-7-15(21)17-16(8-12)30-5-6-31-17/h2-4,7-9,11H,5-6,10H2,1H3,(H,23,29)/t20-/m0/s1
• InChIKey: YRDLDQSBIPPUFR-FQEVSTJZSA-N
• XLogP: 2.05
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.85
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione (CID 41082147) is (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione is C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCO3)C1=O.

What is the InChIKey of (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?

The InChIKey is YRDLDQSBIPPUFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17ClN6O4/c1-20(13-3-2-4-14(9-13)27-11-22-24-25-27)18(28)26(19(29)23-20)10-12-7-15(21)17-16(8-12)30-5-6-31-17/h2-4,7-9,11H,5-6,10H2,1H3,(H,23,29)/t20-/m0/s1.

What are the key properties of (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?

(5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 440.85 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 41082147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).