(10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one

C20H15Cl2N3O2S2 — CID 72697467

IUPAC(10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
SMILESCSc1ccc(/C=C2\SC34ON=C(c5c(Cl)cccc5Cl)N3CCN4C2=O)cc1
InChIInChI=1S/C20H15Cl2N3O2S2/c1-28-13-7-5-12(6-8-13)11-16-19(26)25-10-9-24-18(23-27-20(24,25)29-16)17-14(21)3-2-4-15(17)22/h2-8,11H,9-10H2,1H3/b16-11-
InChIKeyCLGAKXIIHMQNRB-WJDWOHSUSA-N
MW464.40 g/mol
LogP4.95
Rot. Bonds3

About (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one

(10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (PubChem CID 72697467) has the molecular formula C20H15Cl2N3O2S2 and a molecular weight of 464.40 g/mol. Its IUPAC name is (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one.

Molecular Properties

Compound Name(10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
PubChem CID72697467
Molecular FormulaC20H15Cl2N3O2S2
Molecular Weight464.40 g/mol
Exact Mass463.00
IUPAC Name(10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
SMILESCSc1ccc(/C=C2\SC34ON=C(c5c(Cl)cccc5Cl)N3CCN4C2=O)cc1
InChIInChI=1S/C20H15Cl2N3O2S2/c1-28-13-7-5-12(6-8-13)11-16-19(26)25-10-9-24-18(23-27-20(24,25)29-16)17-14(21)3-2-4-15(17)22/h2-8,11H,9-10H2,1H3/b16-11-
InChIKeyCLGAKXIIHMQNRB-WJDWOHSUSA-N
XLogP4.95
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
The IUPAC name of (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (CID 72697467) is (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one.
What is the SMILES notation for (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
The canonical SMILES for (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one is CSc1ccc(/C=C2\SC34ON=C(c5c(Cl)cccc5Cl)N3CCN4C2=O)cc1.
What is the InChIKey of (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
The InChIKey is CLGAKXIIHMQNRB-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2S2/c1-28-13-7-5-12(6-8-13)11-16-19(26)25-10-9-24-18(23-27-20(24,25)29-16)17-14(21)3-2-4-15(17)22/h2-8,11H,9-10H2,1H3/b16-11-.
What are the key properties of (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
(10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one has a molecular weight of 464.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-4-(2,6-dichlorophenyl)-10-[(4-methylsulfanylphenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one is sourced from PubChem (CID 72697467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).