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

C19H12Cl2N4O4S — CID 72697607

IUPAC(10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13
InChIInChI=1S/C19H12Cl2N4O4S/c20-13-2-1-3-14(21)16(13)17-22-29-19-23(17)8-9-24(19)18(26)15(30-19)10-11-4-6-12(7-5-11)25(27)28/h1-7,10H,8-9H2/b15-10-
InChIKeyPHUNMKKTSKJTPR-GDNBJRDFSA-N
MW463.30 g/mol
LogP4.14
Rot. Bonds3

About (10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)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-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (PubChem CID 72697607) has the molecular formula C19H12Cl2N4O4S and a molecular weight of 463.30 g/mol. Its IUPAC name is (10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)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-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
PubChem CID72697607
Molecular FormulaC19H12Cl2N4O4S
Molecular Weight463.30 g/mol
Exact Mass462.00
IUPAC Name(10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13
InChIInChI=1S/C19H12Cl2N4O4S/c20-13-2-1-3-14(21)16(13)17-22-29-19-23(17)8-9-24(19)18(26)15(30-19)10-11-4-6-12(7-5-11)25(27)28/h1-7,10H,8-9H2/b15-10-
InChIKeyPHUNMKKTSKJTPR-GDNBJRDFSA-N
XLogP4.14
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 72697609
CID 72697609
CID 72697324
CID 72697324
CID 72697462
CID 72697462
CID 72697463
CID 72697463
CID 72697464
CID 72697464
CID 72697466
CID 72697466
CID 135058871
CID 135058871
CID 102345490
CID 102345490

Frequently Asked Questions

What is the IUPAC name of (10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)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-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (CID 72697607) is (10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13.
What is the InChIKey of (10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?
The InChIKey is PHUNMKKTSKJTPR-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H12Cl2N4O4S/c20-13-2-1-3-14(21)16(13)17-22-29-19-23(17)8-9-24(19)18(26)15(30-19)10-11-4-6-12(7-5-11)25(27)28/h1-7,10H,8-9H2/b15-10-.
What are the key properties of (10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)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-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one has a molecular weight of 463.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-4-(2,6-dichlorophenyl)-10-[(4-nitrophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one is sourced from PubChem (CID 72697607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).