2-[2-(difluoromethyl)-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]acetic acid

C22H16F2N2O3S — CID 129273339

IUPAC2-[2-(difluoromethyl)-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]acetic acid
SMILESCc1cc2nc(C(F)F)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C22H16F2N2O3S/c1-10-8-14-20(30-22(26-14)21(23)24)18(13(10)9-16(27)28)12-2-3-15-17-11(5-7-29-15)4-6-25-19(12)17/h2-4,6,8,21H,5,7,9H2,1H3,(H,27,28)
InChIKeyONXRVZQNQJAODG-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.32
Rot. Bonds4

About 2-[2-(difluoromethyl)-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]acetic acid

2-[2-(difluoromethyl)-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]acetic acid (PubChem CID 129273339) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-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]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-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]acetic acid
PubChem CID129273339
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Name2-[2-(difluoromethyl)-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]acetic acid
SMILESCc1cc2nc(C(F)F)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O
InChIInChI=1S/C22H16F2N2O3S/c1-10-8-14-20(30-22(26-14)21(23)24)18(13(10)9-16(27)28)12-2-3-15-17-11(5-7-29-15)4-6-25-19(12)17/h2-4,6,8,21H,5,7,9H2,1H3,(H,27,28)
InChIKeyONXRVZQNQJAODG-UHFFFAOYSA-N
XLogP5.32
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-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]acetic acid?
The IUPAC name of 2-[2-(difluoromethyl)-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]acetic acid (CID 129273339) is 2-[2-(difluoromethyl)-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]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)-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]acetic acid?
The canonical SMILES for 2-[2-(difluoromethyl)-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]acetic acid is Cc1cc2nc(C(F)F)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1CC(=O)O.
What is the InChIKey of 2-[2-(difluoromethyl)-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]acetic acid?
The InChIKey is ONXRVZQNQJAODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c1-10-8-14-20(30-22(26-14)21(23)24)18(13(10)9-16(27)28)12-2-3-15-17-11(5-7-29-15)4-6-25-19(12)17/h2-4,6,8,21H,5,7,9H2,1H3,(H,27,28).
What are the key properties of 2-[2-(difluoromethyl)-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]acetic acid?
2-[2-(difluoromethyl)-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]acetic acid has a molecular weight of 426.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-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]acetic acid is sourced from PubChem (CID 129273339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).