2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid

C32H34N4O4S — CID 134399851

IUPAC2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCOCC(COC)N1CC(c2nn(C)c3ccc(-c4nc5cc(C)c(CC(=O)O)c(-c6ccccc6)c5s4)cc23)C1
InChIInChI=1S/C32H34N4O4S/c1-19-12-26-31(29(24(19)14-28(37)38)20-8-6-5-7-9-20)41-32(33-26)21-10-11-27-25(13-21)30(34-35(27)2)22-15-36(16-22)23(17-39-3)18-40-4/h5-13,22-23H,14-18H2,1-4H3,(H,37,38)
InChIKeyJKCOPTNJLPZRQP-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.51
Rot. Bonds10

About 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid

2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134399851) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134399851
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC Name2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCOCC(COC)N1CC(c2nn(C)c3ccc(-c4nc5cc(C)c(CC(=O)O)c(-c6ccccc6)c5s4)cc23)C1
InChIInChI=1S/C32H34N4O4S/c1-19-12-26-31(29(24(19)14-28(37)38)20-8-6-5-7-9-20)41-32(33-26)21-10-11-27-25(13-21)30(34-35(27)2)22-15-36(16-22)23(17-39-3)18-40-4/h5-13,22-23H,14-18H2,1-4H3,(H,37,38)
InChIKeyJKCOPTNJLPZRQP-UHFFFAOYSA-N
XLogP5.51
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid (CID 134399851) is 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid is COCC(COC)N1CC(c2nn(C)c3ccc(-c4nc5cc(C)c(CC(=O)O)c(-c6ccccc6)c5s4)cc23)C1.
What is the InChIKey of 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is JKCOPTNJLPZRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-19-12-26-31(29(24(19)14-28(37)38)20-8-6-5-7-9-20)41-32(33-26)21-10-11-27-25(13-21)30(34-35(27)2)22-15-36(16-22)23(17-39-3)18-40-4/h5-13,22-23H,14-18H2,1-4H3,(H,37,38).
What are the key properties of 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid?
2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 570.72 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134399851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).