2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid

C20H18FN3O3S — CID 90025641

IUPAC2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid
SMILESO=C(NC1=NCC2CN(C(=O)O)CC2(c2ccccc2F)S1)c1ccccc1
InChIInChI=1S/C20H18FN3O3S/c21-16-9-5-4-8-15(16)20-12-24(19(26)27)11-14(20)10-22-18(28-20)23-17(25)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,26,27)(H,22,23,25)
InChIKeyLMKITTKYQVZHFP-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.16
Rot. Bonds2

About 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid

2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid (PubChem CID 90025641) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid
PubChem CID90025641
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid
SMILESO=C(NC1=NCC2CN(C(=O)O)CC2(c2ccccc2F)S1)c1ccccc1
InChIInChI=1S/C20H18FN3O3S/c21-16-9-5-4-8-15(16)20-12-24(19(26)27)11-14(20)10-22-18(28-20)23-17(25)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,26,27)(H,22,23,25)
InChIKeyLMKITTKYQVZHFP-UHFFFAOYSA-N
XLogP3.16
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid?
The IUPAC name of 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid (CID 90025641) is 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid.
What is the SMILES notation for 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid?
The canonical SMILES for 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid is O=C(NC1=NCC2CN(C(=O)O)CC2(c2ccccc2F)S1)c1ccccc1.
What is the InChIKey of 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid?
The InChIKey is LMKITTKYQVZHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-16-9-5-4-8-15(16)20-12-24(19(26)27)11-14(20)10-22-18(28-20)23-17(25)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,26,27)(H,22,23,25).
What are the key properties of 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid?
2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazine-6-carboxylic acid is sourced from PubChem (CID 90025641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).