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

C19H13FN4O3S — CID 108728367

IUPACmethyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1nc2scc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C19H13FN4O3S/c1-27-17(26)14-5-3-2-4-13(14)16(25)21-18-22-19-24(23-18)15(10-28-19)11-6-8-12(20)9-7-11/h2-10H,1H3,(H,21,23,25)
InChIKeyPNRMWHOXLKIOHP-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.64
Rot. Bonds4

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

methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate (PubChem CID 108728367) has the molecular formula C19H13FN4O3S and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
PubChem CID108728367
Molecular FormulaC19H13FN4O3S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Namemethyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1nc2scc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C19H13FN4O3S/c1-27-17(26)14-5-3-2-4-13(14)16(25)21-18-22-19-24(23-18)15(10-28-19)11-6-8-12(20)9-7-11/h2-10H,1H3,(H,21,23,25)
InChIKeyPNRMWHOXLKIOHP-UHFFFAOYSA-N
XLogP3.64
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Methyl 2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 58033027
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
methyl 4-[(E)-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoate
CID 172465995
Ethyl 2-{2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl}benzenecarboxylate
CID 1477063
2-((5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(4-phenylthiazol-2-yl)acetamide
CID 2155724
2-{[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2155734
N-(4-phenylthiazol-2-yl)-2-((5-(o-tolyl)-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 1129233
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2097126
Methyl 3-[5-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 3195197
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3374584
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 4010902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate (CID 108728367) is methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)Nc1nc2scc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate?
The InChIKey is PNRMWHOXLKIOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3S/c1-27-17(26)14-5-3-2-4-13(14)16(25)21-18-22-19-24(23-18)15(10-28-19)11-6-8-12(20)9-7-11/h2-10H,1H3,(H,21,23,25).
What are the key properties of methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate?
methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate has a molecular weight of 396.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 108728367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).