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

C33H29F3N2O5S — CID 70673656

IUPAC(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(sc(=O)n2Cc2cccc(C(F)(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H29F3N2O5S/c1-17-14-22-29(44-31(41)38(22)16-18-6-5-7-20(15-18)33(34,35)36)26(24(17)28(30(39)40)43-32(2,3)4)21-8-9-23-25-19(11-13-42-23)10-12-37-27(21)25/h5-10,12,14-15,28H,11,13,16H2,1-4H3,(H,39,40)/t28-/m0/s1
InChIKeyXDGZISHWUZFDPO-NDEPHWFRSA-N
MW622.67 g/mol
LogP7.53
Rot. Bonds6

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

(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70673656) has the molecular formula C33H29F3N2O5S and a molecular weight of 622.67 g/mol. Its IUPAC name is (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID70673656
Molecular FormulaC33H29F3N2O5S
Molecular Weight622.67 g/mol
Exact Mass622.17
IUPAC Name(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(sc(=O)n2Cc2cccc(C(F)(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H29F3N2O5S/c1-17-14-22-29(44-31(41)38(22)16-18-6-5-7-20(15-18)33(34,35)36)26(24(17)28(30(39)40)43-32(2,3)4)21-8-9-23-25-19(11-13-42-23)10-12-37-27(21)25/h5-10,12,14-15,28H,11,13,16H2,1-4H3,(H,39,40)/t28-/m0/s1
InChIKeyXDGZISHWUZFDPO-NDEPHWFRSA-N
XLogP7.53
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-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-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70673656) is (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(sc(=O)n2Cc2cccc(C(F)(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XDGZISHWUZFDPO-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H29F3N2O5S/c1-17-14-22-29(44-31(41)38(22)16-18-6-5-7-20(15-18)33(34,35)36)26(24(17)28(30(39)40)43-32(2,3)4)21-8-9-23-25-19(11-13-42-23)10-12-37-27(21)25/h5-10,12,14-15,28H,11,13,16H2,1-4H3,(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 622.67 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70673656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).