methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate

C14H8BrFN2O3S2 — CID 156515822

IUPACmethyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1Br
InChIInChI=1S/C14H8BrFN2O3S2/c1-21-14(20)10-12(15)22-13(17-10)11(19)8-6-18(23-16)9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyYMRIIPFGFRECBB-UHFFFAOYSA-N
MW415.27 g/mol
LogP4.26
Rot. Bonds4

About methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate

methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate (PubChem CID 156515822) has the molecular formula C14H8BrFN2O3S2 and a molecular weight of 415.27 g/mol. Its IUPAC name is methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate
PubChem CID156515822
Molecular FormulaC14H8BrFN2O3S2
Molecular Weight415.27 g/mol
Exact Mass413.91
IUPAC Namemethyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1Br
InChIInChI=1S/C14H8BrFN2O3S2/c1-21-14(20)10-12(15)22-13(17-10)11(19)8-6-18(23-16)9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyYMRIIPFGFRECBB-UHFFFAOYSA-N
XLogP4.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate (CID 156515822) is methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(=O)c2cn(SF)c3ccccc23)sc1Br.
What is the InChIKey of methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The InChIKey is YMRIIPFGFRECBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O3S2/c1-21-14(20)10-12(15)22-13(17-10)11(19)8-6-18(23-16)9-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate?
methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate has a molecular weight of 415.27 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156515822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).