[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate

C24H24Cl2N2O3S — CID 3218985

IUPAC[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate
SMILESCC1(C)CC2(CC(c3ccccc3Cl)c3cc(Cl)c(OC(=O)C4CC4)cc3O2)NC(=S)N1
InChIInChI=1S/C24H24Cl2N2O3S/c1-23(2)12-24(28-22(32)27-23)11-16(14-5-3-4-6-17(14)25)15-9-18(26)20(10-19(15)31-24)30-21(29)13-7-8-13/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H2,27,28,32)
InChIKeyBRCMTJVECMCAKS-UHFFFAOYSA-N
MW491.44 g/mol
LogP5.57
Rot. Bonds3

About [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate

[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate (PubChem CID 3218985) has the molecular formula C24H24Cl2N2O3S and a molecular weight of 491.44 g/mol. Its IUPAC name is [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate
PubChem CID3218985
Molecular FormulaC24H24Cl2N2O3S
Molecular Weight491.44 g/mol
Exact Mass490.09
IUPAC Name[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate
SMILESCC1(C)CC2(CC(c3ccccc3Cl)c3cc(Cl)c(OC(=O)C4CC4)cc3O2)NC(=S)N1
InChIInChI=1S/C24H24Cl2N2O3S/c1-23(2)12-24(28-22(32)27-23)11-16(14-5-3-4-6-17(14)25)15-9-18(26)20(10-19(15)31-24)30-21(29)13-7-8-13/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H2,27,28,32)
InChIKeyBRCMTJVECMCAKS-UHFFFAOYSA-N
XLogP5.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate?
The IUPAC name of [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate (CID 3218985) is [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate.
What is the SMILES notation for [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate?
The canonical SMILES for [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate is CC1(C)CC2(CC(c3ccccc3Cl)c3cc(Cl)c(OC(=O)C4CC4)cc3O2)NC(=S)N1.
What is the InChIKey of [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate?
The InChIKey is BRCMTJVECMCAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3S/c1-23(2)12-24(28-22(32)27-23)11-16(14-5-3-4-6-17(14)25)15-9-18(26)20(10-19(15)31-24)30-21(29)13-7-8-13/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H2,27,28,32).
What are the key properties of [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate?
[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate has a molecular weight of 491.44 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate is sourced from PubChem (CID 3218985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).