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

C19H13Cl2N3O2S — CID 72697463

IUPAC(10Z)-10-benzylidene-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/c2ccccc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13
InChIInChI=1S/C19H13Cl2N3O2S/c20-13-7-4-8-14(21)16(13)17-22-26-19-23(17)9-10-24(19)18(25)15(27-19)11-12-5-2-1-3-6-12/h1-8,11H,9-10H2/b15-11-
InChIKeyUPRGVWATZIPLLG-PTNGSMBKSA-N
MW418.31 g/mol
LogP4.23
Rot. Bonds2

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

(10Z)-10-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (PubChem CID 72697463) has the molecular formula C19H13Cl2N3O2S and a molecular weight of 418.31 g/mol. Its IUPAC name is (10Z)-10-benzylidene-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-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
PubChem CID72697463
Molecular FormulaC19H13Cl2N3O2S
Molecular Weight418.31 g/mol
Exact Mass417.01
IUPAC Name(10Z)-10-benzylidene-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/c2ccccc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13
InChIInChI=1S/C19H13Cl2N3O2S/c20-13-7-4-8-14(21)16(13)17-22-26-19-23(17)9-10-24(19)18(25)15(27-19)11-12-5-2-1-3-6-12/h1-8,11H,9-10H2/b15-11-
InChIKeyUPRGVWATZIPLLG-PTNGSMBKSA-N
XLogP4.23
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.23
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-benzylidene-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-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (CID 72697463) is (10Z)-10-benzylidene-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-benzylidene-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-benzylidene-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/c2ccccc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13.
What is the InChIKey of (10Z)-10-benzylidene-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 UPRGVWATZIPLLG-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2S/c20-13-7-4-8-14(21)16(13)17-22-26-19-23(17)9-10-24(19)18(25)15(27-19)11-12-5-2-1-3-6-12/h1-8,11H,9-10H2/b15-11-.
What are the key properties of (10Z)-10-benzylidene-4-(2,6-dichlorophenyl)-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
(10Z)-10-benzylidene-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 418.31 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-10-benzylidene-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 72697463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).