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

C19H12Cl3N3O2S — CID 72697324

IUPAC(10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13
InChIInChI=1S/C19H12Cl3N3O2S/c20-12-6-4-11(5-7-12)10-15-18(26)25-9-8-24-17(23-27-19(24,25)28-15)16-13(21)2-1-3-14(16)22/h1-7,10H,8-9H2/b15-10-
InChIKeyNIHRZZFRBLTJPZ-GDNBJRDFSA-N
MW452.75 g/mol
LogP4.88
Rot. Bonds2

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

(10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (PubChem CID 72697324) has the molecular formula C19H12Cl3N3O2S and a molecular weight of 452.75 g/mol. Its IUPAC name is (10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one.

Molecular Properties

Compound Name(10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
PubChem CID72697324
Molecular FormulaC19H12Cl3N3O2S
Molecular Weight452.75 g/mol
Exact Mass450.97
IUPAC Name(10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13
InChIInChI=1S/C19H12Cl3N3O2S/c20-12-6-4-11(5-7-12)10-15-18(26)25-9-8-24-17(23-27-19(24,25)28-15)16-13(21)2-1-3-14(16)22/h1-7,10H,8-9H2/b15-10-
InChIKeyNIHRZZFRBLTJPZ-GDNBJRDFSA-N
XLogP4.88
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.75
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
The IUPAC name of (10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (CID 72697324) is (10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-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)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
The canonical SMILES for (10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one is O=C1/C(=C/c2ccc(Cl)cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13.
What is the InChIKey of (10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
The InChIKey is NIHRZZFRBLTJPZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H12Cl3N3O2S/c20-12-6-4-11(5-7-12)10-15-18(26)25-9-8-24-17(23-27-19(24,25)28-15)16-13(21)2-1-3-14(16)22/h1-7,10H,8-9H2/b15-10-.
What are the key properties of (10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
(10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one has a molecular weight of 452.75 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-10-[(4-chlorophenyl)methylidene]-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one is sourced from PubChem (CID 72697324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).