methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate

C19H14N4O3S — CID 108727923

IUPACmethyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nc3scc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C19H14N4O3S/c1-26-17(25)14-9-5-8-13(10-14)16(24)20-18-21-19-23(22-18)15(11-27-19)12-6-3-2-4-7-12/h2-11H,1H3,(H,20,22,24)
InChIKeyDTTRQJSEGHFJBL-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.50
Rot. Bonds4

About methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate

methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate (PubChem CID 108727923) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate
PubChem CID108727923
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Namemethyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2nc3scc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C19H14N4O3S/c1-26-17(25)14-9-5-8-13(10-14)16(24)20-18-21-19-23(22-18)15(11-27-19)12-6-3-2-4-7-12/h2-11H,1H3,(H,20,22,24)
InChIKeyDTTRQJSEGHFJBL-UHFFFAOYSA-N
XLogP3.50
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-[3-methyl-1-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrazol-4-ylidene]methyl]benzoate
CID 172465610
Dimethyl 5-(2-((5-(p-tolyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)isophthalate
CID 44117835
Methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 3195197
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3340474
Methyl 4-((2-(2-(2-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)carbamoyl)benzoate
CID 45569403
Methyl 4-((2-(2-(3-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)carbamoyl)benzoate
CID 45569609
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 75467911
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
[4-[[6-(4-Fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
CID 108728259
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(2-methylpropoxy)benzamide
CID 108728260
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methylbenzamide
CID 108728270
Methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
CID 108728367

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate (CID 108727923) is methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2nc3scc(-c4ccccc4)n3n2)c1.
What is the InChIKey of methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate?
The InChIKey is DTTRQJSEGHFJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-26-17(25)14-9-5-8-13(10-14)16(24)20-18-21-19-23(22-18)15(11-27-19)12-6-3-2-4-7-12/h2-11H,1H3,(H,20,22,24).
What are the key properties of methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate?
methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate has a molecular weight of 378.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 108727923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).