benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

C27H25BrFN3O3S — CID 90402012

IUPACbenzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
SMILESO=C(NC1NC2(c3cc(Br)ccc3F)CN(C(=O)OCc3ccccc3)CC2CS1)c1ccccc1
InChIInChI=1S/C27H25BrFN3O3S/c28-21-11-12-23(29)22(13-21)27-17-32(26(34)35-15-18-7-3-1-4-8-18)14-20(27)16-36-25(31-27)30-24(33)19-9-5-2-6-10-19/h1-13,20,25,31H,14-17H2,(H,30,33)
InChIKeyJLMMPPRTROZQEA-UHFFFAOYSA-N
MW570.48 g/mol
LogP5.10
Rot. Bonds5

About benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate (PubChem CID 90402012) has the molecular formula C27H25BrFN3O3S and a molecular weight of 570.48 g/mol. Its IUPAC name is benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
PubChem CID90402012
Molecular FormulaC27H25BrFN3O3S
Molecular Weight570.48 g/mol
Exact Mass569.08
IUPAC Namebenzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
SMILESO=C(NC1NC2(c3cc(Br)ccc3F)CN(C(=O)OCc3ccccc3)CC2CS1)c1ccccc1
InChIInChI=1S/C27H25BrFN3O3S/c28-21-11-12-23(29)22(13-21)27-17-32(26(34)35-15-18-7-3-1-4-8-18)14-20(27)16-36-25(31-27)30-24(33)19-9-5-2-6-10-19/h1-13,20,25,31H,14-17H2,(H,30,33)
InChIKeyJLMMPPRTROZQEA-UHFFFAOYSA-N
XLogP5.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The IUPAC name of benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate (CID 90402012) is benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate.
What is the SMILES notation for benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The canonical SMILES for benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate is O=C(NC1NC2(c3cc(Br)ccc3F)CN(C(=O)OCc3ccccc3)CC2CS1)c1ccccc1.
What is the InChIKey of benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The InChIKey is JLMMPPRTROZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN3O3S/c28-21-11-12-23(29)22(13-21)27-17-32(26(34)35-15-18-7-3-1-4-8-18)14-20(27)16-36-25(31-27)30-24(33)19-9-5-2-6-10-19/h1-13,20,25,31H,14-17H2,(H,30,33).
What are the key properties of benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate has a molecular weight of 570.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate is sourced from PubChem (CID 90402012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).