10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one

C22H27FN4OS — CID 143488116

IUPAC10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one
SMILESC/C=C\C(F)=C/C=C(\C)n1cnc2c(C)c(NCC)c(C)cnc(C)sc2c1=O
InChIInChI=1S/C22H27FN4OS/c1-7-9-18(23)11-10-15(4)27-13-26-20-16(5)19(24-8-2)14(3)12-25-17(6)29-21(20)22(27)28/h7,9-13,24H,8H2,1-6H3/b9-7-,14-12-,15-10+,18-11+,19-16+,25-17-
InChIKeyPYAKJDABBYPMNF-KAZDYPOMSA-N
MW414.55 g/mol
LogP5.62
Rot. Bonds5

About 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one

10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one (PubChem CID 143488116) has the molecular formula C22H27FN4OS and a molecular weight of 414.55 g/mol. Its IUPAC name is 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one.

Molecular Properties

Compound Name10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one
PubChem CID143488116
Molecular FormulaC22H27FN4OS
Molecular Weight414.55 g/mol
Exact Mass414.19
IUPAC Name10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one
SMILESC/C=C\C(F)=C/C=C(\C)n1cnc2c(C)c(NCC)c(C)cnc(C)sc2c1=O
InChIInChI=1S/C22H27FN4OS/c1-7-9-18(23)11-10-15(4)27-13-26-20-16(5)19(24-8-2)14(3)12-25-17(6)29-21(20)22(27)28/h7,9-13,24H,8H2,1-6H3/b9-7-,14-12-,15-10+,18-11+,19-16+,25-17-
InChIKeyPYAKJDABBYPMNF-KAZDYPOMSA-N
XLogP5.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one?
The IUPAC name of 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one (CID 143488116) is 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one.
What is the SMILES notation for 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one?
The canonical SMILES for 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one is C/C=C\C(F)=C/C=C(\C)n1cnc2c(C)c(NCC)c(C)cnc(C)sc2c1=O.
What is the InChIKey of 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one?
The InChIKey is PYAKJDABBYPMNF-KAZDYPOMSA-N. The full InChI is InChI=1S/C22H27FN4OS/c1-7-9-18(23)11-10-15(4)27-13-26-20-16(5)19(24-8-2)14(3)12-25-17(6)29-21(20)22(27)28/h7,9-13,24H,8H2,1-6H3/b9-7-,14-12-,15-10+,18-11+,19-16+,25-17-.
What are the key properties of 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one?
10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one has a molecular weight of 414.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(ethylamino)-3-[(2E,4E,6Z)-5-fluoroocta-2,4,6-trien-2-yl]-6,9,11-trimethylpyrimido[4,5-h][1,3]thiazonin-4-one is sourced from PubChem (CID 143488116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).