ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate

C21H16F2N2O2S — CID 71625074

IUPACethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)Cc1sc(Nc3ccc(F)cc3F)nc1-2
InChIInChI=1S/C21H16F2N2O2S/c1-2-27-19(26)8-4-12-3-6-15-13(9-12)10-18-20(15)25-21(28-18)24-17-7-5-14(22)11-16(17)23/h3-9,11H,2,10H2,1H3,(H,24,25)/b8-4+
InChIKeyUQQZNFALGOQJBJ-XBXARRHUSA-N
MW398.43 g/mol
LogP5.31
Rot. Bonds5

About ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate

ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate (PubChem CID 71625074) has the molecular formula C21H16F2N2O2S and a molecular weight of 398.43 g/mol. Its IUPAC name is ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate
PubChem CID71625074
Molecular FormulaC21H16F2N2O2S
Molecular Weight398.43 g/mol
Exact Mass398.09
IUPAC Nameethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)Cc1sc(Nc3ccc(F)cc3F)nc1-2
InChIInChI=1S/C21H16F2N2O2S/c1-2-27-19(26)8-4-12-3-6-15-13(9-12)10-18-20(15)25-21(28-18)24-17-7-5-14(22)11-16(17)23/h3-9,11H,2,10H2,1H3,(H,24,25)/b8-4+
InChIKeyUQQZNFALGOQJBJ-XBXARRHUSA-N
XLogP5.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate 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

ethyl (E)-3-[2-(propylamino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate
CID 71625210
ethyl 3-(7-fluoro-9,10-dihydrophenanthren-2-yl)prop-2-enoate
CID 54234505
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
methyl (E)-3-[7-[(E)-3-methoxy-3-oxoprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoate
CID 19261502
ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate
CID 158980755
2-[2-(2,4-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065143
4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid
CID 166504904
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluorophenyl]boronic acid
CID 53216516
ethyl 3-[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67782323
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
CID 169480476

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate (CID 71625074) is ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)Cc1sc(Nc3ccc(F)cc3F)nc1-2.
What is the InChIKey of ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate?
The InChIKey is UQQZNFALGOQJBJ-XBXARRHUSA-N. The full InChI is InChI=1S/C21H16F2N2O2S/c1-2-27-19(26)8-4-12-3-6-15-13(9-12)10-18-20(15)25-21(28-18)24-17-7-5-14(22)11-16(17)23/h3-9,11H,2,10H2,1H3,(H,24,25)/b8-4+.
What are the key properties of ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate?
ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate has a molecular weight of 398.43 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate is sourced from PubChem (CID 71625074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).