2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid

C28H35N3O2S — CID 171981900

IUPAC2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(N2C(SCC(=O)O)=N/C(=N\c3ccccc3C)C23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C28H35N3O2S/c1-19-10-12-22(13-11-19)31-26(34-18-24(32)33)30-25(29-23-9-7-6-8-20(23)2)28(31)16-14-21(15-17-28)27(3,4)5/h6-13,21H,14-18H2,1-5H3,(H,32,33)/b29-25-
InChIKeyXAOLEQAVQHAECT-GNVQSUKOSA-N
MW477.67 g/mol
LogP7.00
Rot. Bonds4

About 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid

2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid (PubChem CID 171981900) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid
PubChem CID171981900
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(N2C(SCC(=O)O)=N/C(=N\c3ccccc3C)C23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C28H35N3O2S/c1-19-10-12-22(13-11-19)31-26(34-18-24(32)33)30-25(29-23-9-7-6-8-20(23)2)28(31)16-14-21(15-17-28)27(3,4)5/h6-13,21H,14-18H2,1-5H3,(H,32,33)/b29-25-
InChIKeyXAOLEQAVQHAECT-GNVQSUKOSA-N
XLogP7.00
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid (CID 171981900) is 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid is Cc1ccc(N2C(SCC(=O)O)=N/C(=N\c3ccccc3C)C23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid?
The InChIKey is XAOLEQAVQHAECT-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-19-10-12-22(13-11-19)31-26(34-18-24(32)33)30-25(29-23-9-7-6-8-20(23)2)28(31)16-14-21(15-17-28)27(3,4)5/h6-13,21H,14-18H2,1-5H3,(H,32,33)/b29-25-.
What are the key properties of 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid?
2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid has a molecular weight of 477.67 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 171981900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).