(1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C31H23FN2O3S — CID 118182803

About (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 118182803) has the molecular formula C31H23FN2O3S and a molecular weight of 522.60 g/mol. Its IUPAC name is (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
• PubChem CID: 118182803
• Molecular Formula: C31H23FN2O3S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.14
• IUPAC Name: (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
• SMILES: Cc1c(-c2ccc(F)c(COc3ccc4c(c3)C[C@H]3[C@H](C(=O)O)[C@@H]43)c2)ccc2nc(-c3ccncc3)sc12
• InChI: InChI=1S/C31H23FN2O3S/c1-16-22(5-7-26-29(16)38-30(34-26)17-8-10-33-11-9-17)18-2-6-25(32)20(12-18)15-37-21-3-4-23-19(13-21)14-24-27(23)28(24)31(35)36/h2-13,24,27-28H,14-15H2,1H3,(H,35,36)/t24-,27+,28+/m1/s1
• InChIKey: OWBGZROIUXLZJW-KGPYPHOUSA-N
• XLogP: 7.02
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The IUPAC name of (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 118182803) is (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

What is the SMILES notation for (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The canonical SMILES for (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is Cc1c(-c2ccc(F)c(COc3ccc4c(c3)C[C@H]3[C@H](C(=O)O)[C@@H]43)c2)ccc2nc(-c3ccncc3)sc12.

What is the InChIKey of (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

The InChIKey is OWBGZROIUXLZJW-KGPYPHOUSA-N. The full InChI is InChI=1S/C31H23FN2O3S/c1-16-22(5-7-26-29(16)38-30(34-26)17-8-10-33-11-9-17)18-2-6-25(32)20(12-18)15-37-21-3-4-23-19(13-21)14-24-27(23)28(24)31(35)36/h2-13,24,27-28H,14-15H2,1H3,(H,35,36)/t24-,27+,28+/m1/s1.

What are the key properties of (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?

(1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 522.60 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 118182803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).