[(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid

C22H21BrF2N2O2S — CID 67281890

IUPAC[(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid
SMILESO=C(O)N(Cc1ccccc1)C1=N[C@@]2(c3cc(Br)c(F)cc3F)CCCC[C@H]2CS1
InChIInChI=1S/C22H21BrF2N2O2S/c23-17-10-16(18(24)11-19(17)25)22-9-5-4-8-15(22)13-30-20(26-22)27(21(28)29)12-14-6-2-1-3-7-14/h1-3,6-7,10-11,15H,4-5,8-9,12-13H2,(H,28,29)/t15-,22-/m0/s1
InChIKeyDCHAPQSYLATLMA-NYHFZMIOSA-N
MW495.39 g/mol
LogP6.40
Rot. Bonds3

About [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid

[(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid (PubChem CID 67281890) has the molecular formula C22H21BrF2N2O2S and a molecular weight of 495.39 g/mol. Its IUPAC name is [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid
PubChem CID67281890
Molecular FormulaC22H21BrF2N2O2S
Molecular Weight495.39 g/mol
Exact Mass494.05
IUPAC Name[(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid
SMILESO=C(O)N(Cc1ccccc1)C1=N[C@@]2(c3cc(Br)c(F)cc3F)CCCC[C@H]2CS1
InChIInChI=1S/C22H21BrF2N2O2S/c23-17-10-16(18(24)11-19(17)25)22-9-5-4-8-15(22)13-30-20(26-22)27(21(28)29)12-14-6-2-1-3-7-14/h1-3,6-7,10-11,15H,4-5,8-9,12-13H2,(H,28,29)/t15-,22-/m0/s1
InChIKeyDCHAPQSYLATLMA-NYHFZMIOSA-N
XLogP6.40
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid?
The IUPAC name of [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid (CID 67281890) is [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid.
What is the SMILES notation for [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid?
The canonical SMILES for [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid is O=C(O)N(Cc1ccccc1)C1=N[C@@]2(c3cc(Br)c(F)cc3F)CCCC[C@H]2CS1.
What is the InChIKey of [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid?
The InChIKey is DCHAPQSYLATLMA-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H21BrF2N2O2S/c23-17-10-16(18(24)11-19(17)25)22-9-5-4-8-15(22)13-30-20(26-22)27(21(28)29)12-14-6-2-1-3-7-14/h1-3,6-7,10-11,15H,4-5,8-9,12-13H2,(H,28,29)/t15-,22-/m0/s1.
What are the key properties of [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid?
[(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid has a molecular weight of 495.39 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 67281890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).