(5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one

C19H19N3O2S — CID 146674633

IUPAC(5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C2/C(=O)N3c4c(cc(CC)cc42)C(C)=CC3(C)C)S1
InChIInChI=1S/C19H19N3O2S/c1-5-10-6-11-9(2)8-19(3,4)22-14(11)12(7-10)13(17(22)24)15-16(23)21-18(20)25-15/h6-8H,5H2,1-4H3,(H2,20,21,23)/b15-13-
InChIKeyBGPIECYCBAASLE-SQFISAMPSA-N
MW353.45 g/mol
LogP3.30
Rot. Bonds1

About (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one

(5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one (PubChem CID 146674633) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one
PubChem CID146674633
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C2/C(=O)N3c4c(cc(CC)cc42)C(C)=CC3(C)C)S1
InChIInChI=1S/C19H19N3O2S/c1-5-10-6-11-9(2)8-19(3,4)22-14(11)12(7-10)13(17(22)24)15-16(23)21-18(20)25-15/h6-8H,5H2,1-4H3,(H2,20,21,23)/b15-13-
InChIKeyBGPIECYCBAASLE-SQFISAMPSA-N
XLogP3.30
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one (CID 146674633) is (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C2/C(=O)N3c4c(cc(CC)cc42)C(C)=CC3(C)C)S1.
What is the InChIKey of (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one?
The InChIKey is BGPIECYCBAASLE-SQFISAMPSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-5-10-6-11-9(2)8-19(3,4)22-14(11)12(7-10)13(17(22)24)15-16(23)21-18(20)25-15/h6-8H,5H2,1-4H3,(H2,20,21,23)/b15-13-.
What are the key properties of (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one has a molecular weight of 353.45 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 146674633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).