(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one

C22H21ClFN5OS2 — CID 59586963

IUPAC(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CCSC1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C22H21ClFN5OS2/c23-16-10-14(3-4-17(16)24)27-21-20-15-5-7-29(11-18(15)32-22(20)26-12-25-21)19(30)2-1-6-28-8-9-31-13-28/h1-4,10,12H,5-9,11,13H2,(H,25,26,27)/b2-1+
InChIKeyWLVCOGLZDZDVLQ-OWOJBTEDSA-N
MW490.03 g/mol
LogP4.67
Rot. Bonds5

About (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one

(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one (PubChem CID 59586963) has the molecular formula C22H21ClFN5OS2 and a molecular weight of 490.03 g/mol. Its IUPAC name is (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one
PubChem CID59586963
Molecular FormulaC22H21ClFN5OS2
Molecular Weight490.03 g/mol
Exact Mass489.09
IUPAC Name(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CCSC1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C22H21ClFN5OS2/c23-16-10-14(3-4-17(16)24)27-21-20-15-5-7-29(11-18(15)32-22(20)26-12-25-21)19(30)2-1-6-28-8-9-31-13-28/h1-4,10,12H,5-9,11,13H2,(H,25,26,27)/b2-1+
InChIKeyWLVCOGLZDZDVLQ-OWOJBTEDSA-N
XLogP4.67
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-thiomorpholin-4-ylbut-2-en-1-one
CID 66877709
4-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
CID 59587028
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-hydroxypent-2-en-1-one
CID 66900147
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(4-cyclopentylpiperazin-1-yl)but-2-en-1-one
CID 123872766
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one
CID 123258760
(E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 70915393
ethyl 2-[4-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperazin-1-yl]acetate
CID 123336651
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one
CID 123229669
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylpiperidin-1-yl)but-2-en-1-one
CID 66877451
(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 58116826
ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate
CID 58116891

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one (CID 59586963) is (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one is O=C(/C=C/CN1CCSC1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.
What is the InChIKey of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one?
The InChIKey is WLVCOGLZDZDVLQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H21ClFN5OS2/c23-16-10-14(3-4-17(16)24)27-21-20-15-5-7-29(11-18(15)32-22(20)26-12-25-21)19(30)2-1-6-28-8-9-31-13-28/h1-4,10,12H,5-9,11,13H2,(H,25,26,27)/b2-1+.
What are the key properties of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one?
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one has a molecular weight of 490.03 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,3-thiazolidin-3-yl)but-2-en-1-one is sourced from PubChem (CID 59586963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).