[(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C18H22BrFN2O2S — CID 67279293

IUPAC[(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(F)cc(Br)c3)CCC[C@H]2CS1
InChIInChI=1S/C18H22BrFN2O2S/c1-17(2,3)22(16(23)24)15-21-18(6-4-5-11(18)10-25-15)12-7-13(19)9-14(20)8-12/h7-9,11H,4-6,10H2,1-3H3,(H,23,24)/t11-,18-/m0/s1
InChIKeyZWGAHYVYUYRZIN-VOJFVSQTSA-N
MW429.36 g/mol
LogP5.46
Rot. Bonds1

About [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67279293) has the molecular formula C18H22BrFN2O2S and a molecular weight of 429.36 g/mol. Its IUPAC name is [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67279293
Molecular FormulaC18H22BrFN2O2S
Molecular Weight429.36 g/mol
Exact Mass428.06
IUPAC Name[(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(F)cc(Br)c3)CCC[C@H]2CS1
InChIInChI=1S/C18H22BrFN2O2S/c1-17(2,3)22(16(23)24)15-21-18(6-4-5-11(18)10-25-15)12-7-13(19)9-14(20)8-12/h7-9,11H,4-6,10H2,1-3H3,(H,23,24)/t11-,18-/m0/s1
InChIKeyZWGAHYVYUYRZIN-VOJFVSQTSA-N
XLogP5.46
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67279293) is [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(F)cc(Br)c3)CCC[C@H]2CS1.
What is the InChIKey of [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is ZWGAHYVYUYRZIN-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H22BrFN2O2S/c1-17(2,3)22(16(23)24)15-21-18(6-4-5-11(18)10-25-15)12-7-13(19)9-14(20)8-12/h7-9,11H,4-6,10H2,1-3H3,(H,23,24)/t11-,18-/m0/s1.
What are the key properties of [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 429.36 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67279293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).