(2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H27F2N3O4S — CID 70675287

IUPAC(2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(N3CC(F)(F)C3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H27F2N3O4S/c1-14-11-17-24(38-26(32-17)33-12-28(29,30)13-33)21(19(14)23(25(34)35)37-27(2,3)4)16-5-6-18-20-15(8-10-36-18)7-9-31-22(16)20/h5-7,9,11,23H,8,10,12-13H2,1-4H3,(H,34,35)/t23-/m0/s1
InChIKeyFFPMEFGSGLTLQQ-QHCPKHFHSA-N
MW539.60 g/mol
LogP6.15
Rot. Bonds5

About (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70675287) has the molecular formula C28H27F2N3O4S and a molecular weight of 539.60 g/mol. Its IUPAC name is (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID70675287
Molecular FormulaC28H27F2N3O4S
Molecular Weight539.60 g/mol
Exact Mass539.17
IUPAC Name(2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(N3CC(F)(F)C3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H27F2N3O4S/c1-14-11-17-24(38-26(32-17)33-12-28(29,30)13-33)21(19(14)23(25(34)35)37-27(2,3)4)16-5-6-18-20-15(8-10-36-18)7-9-31-22(16)20/h5-7,9,11,23H,8,10,12-13H2,1-4H3,(H,34,35)/t23-/m0/s1
InChIKeyFFPMEFGSGLTLQQ-QHCPKHFHSA-N
XLogP6.15
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70675287) is (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(N3CC(F)(F)C3)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FFPMEFGSGLTLQQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F2N3O4S/c1-14-11-17-24(38-26(32-17)33-12-28(29,30)13-33)21(19(14)23(25(34)35)37-27(2,3)4)16-5-6-18-20-15(8-10-36-18)7-9-31-22(16)20/h5-7,9,11,23H,8,10,12-13H2,1-4H3,(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 539.60 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,3-difluoroazetidin-1-yl)-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70675287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).