(2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H31ClN2O3S — CID 118668666

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCc1cc(-c2cccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)c2)ccn1
InChIInChI=1S/C33H31ClN2O3S/c1-6-25-18-22(14-15-35-25)21-8-7-9-23(17-21)31-36-26-16-19(2)27(29(32(37)38)39-33(3,4)5)28(30(26)40-31)20-10-12-24(34)13-11-20/h7-18,29H,6H2,1-5H3,(H,37,38)/t29-/m0/s1
InChIKeyYBEFZQUYXYZDCH-LJAQVGFWSA-N
MW571.14 g/mol
LogP9.16
Rot. Bonds7

About (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118668666) has the molecular formula C33H31ClN2O3S and a molecular weight of 571.14 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118668666
Molecular FormulaC33H31ClN2O3S
Molecular Weight571.14 g/mol
Exact Mass570.17
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCc1cc(-c2cccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)c2)ccn1
InChIInChI=1S/C33H31ClN2O3S/c1-6-25-18-22(14-15-35-25)21-8-7-9-23(17-21)31-36-26-16-19(2)27(29(32(37)38)39-33(3,4)5)28(30(26)40-31)20-10-12-24(34)13-11-20/h7-18,29H,6H2,1-5H3,(H,37,38)/t29-/m0/s1
InChIKeyYBEFZQUYXYZDCH-LJAQVGFWSA-N
XLogP9.16
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.14
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-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-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118668666) is (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCc1cc(-c2cccc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)c2)ccn1.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YBEFZQUYXYZDCH-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31ClN2O3S/c1-6-25-18-22(14-15-35-25)21-8-7-9-23(17-21)31-36-26-16-19(2)27(29(32(37)38)39-33(3,4)5)28(30(26)40-31)20-10-12-24(34)13-11-20/h7-18,29H,6H2,1-5H3,(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 571.14 g/mol, XLogP of 9.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-(2-ethyl-4-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118668666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).