methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate

C21H15FN4O3S — CID 108728258

IUPACmethyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C21H15FN4O3S/c1-29-19(28)15-5-2-13(3-6-15)4-11-18(27)23-20-24-21-26(25-20)17(12-30-21)14-7-9-16(22)10-8-14/h2-12H,1H3,(H,23,25,27)/b11-4+
InChIKeyUUHSQCDLOYQSJM-NYYWCZLTSA-N
MW422.44 g/mol
LogP4.04
Rot. Bonds5

About methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 108728258) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
PubChem CID108728258
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC Namemethyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C21H15FN4O3S/c1-29-19(28)15-5-2-13(3-6-15)4-11-18(27)23-20-24-21-26(25-20)17(12-30-21)14-7-9-16(22)10-8-14/h2-12H,1H3,(H,23,25,27)/b11-4+
InChIKeyUUHSQCDLOYQSJM-NYYWCZLTSA-N
XLogP4.04
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(2-{2-[5-(4-Fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetylamino}-thiazol-4-yl)-acetic acid ethyl ester
CID 653271
{2-[2-(5-p-Tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 656275
methyl 4-((1-(6-fluorobenzo[d]thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 29696014
methyl 4-[(E)-[3-methyl-5-oxo-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazol-4-ylidene]methyl]benzoate
CID 172439221
4-[(E)-[1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid
CID 172444847
methyl 4-[(E)-[1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoate
CID 172447117
methyl 4-[(E)-[1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoate
CID 172454922
methyl 4-[(E)-[1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoate
CID 172455695
4-[(E)-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid
CID 172459768
methyl 4-[(E)-[3-methyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrazol-4-ylidene]methyl]benzoate
CID 172463552
methyl 4-[(E)-[3-methyl-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrazol-4-ylidene]methyl]benzoate
CID 172465610
methyl 4-[(E)-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoate
CID 172465995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate (CID 108728258) is methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is UUHSQCDLOYQSJM-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c1-29-19(28)15-5-2-13(3-6-15)4-11-18(27)23-20-24-21-26(25-20)17(12-30-21)14-7-9-16(22)10-8-14/h2-12H,1H3,(H,23,25,27)/b11-4+.
What are the key properties of methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 422.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 108728258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).