(5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione

C17H16N2O3S — CID 11947613

IUPAC(5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCC1CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32
InChIInChI=1S/C17H16N2O3S/c1-8-7-17(2,3)19-12-9(8)5-4-6-10(12)11(15(19)21)13-14(20)18-16(22)23-13/h4-6,8H,7H2,1-3H3,(H,18,20,22)/b13-11-
InChIKeyFMYGVUPLTUXIEH-QBFSEMIESA-N
MW328.39 g/mol
LogP3.01
Rot. Bonds

About (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione

(5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 11947613) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
PubChem CID11947613
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCC1CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32
InChIInChI=1S/C17H16N2O3S/c1-8-7-17(2,3)19-12-9(8)5-4-6-10(12)11(15(19)21)13-14(20)18-16(22)23-13/h4-6,8H,7H2,1-3H3,(H,18,20,22)/b13-11-
InChIKeyFMYGVUPLTUXIEH-QBFSEMIESA-N
XLogP3.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione (CID 11947613) is (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione is CC1CC(C)(C)N2C(=O)/C(=C3\SC(=O)NC3=O)c3cccc1c32.
What is the InChIKey of (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is FMYGVUPLTUXIEH-QBFSEMIESA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-8-7-17(2,3)19-12-9(8)5-4-6-10(12)11(15(19)21)13-14(20)18-16(22)23-13/h4-6,8H,7H2,1-3H3,(H,18,20,22)/b13-11-.
What are the key properties of (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione?
(5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 328.39 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11947613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).