(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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Related Compounds

CID 134399615
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CID 71003644
CID 71003644
CID 72195709
CID 72195709
CID 77978865
CID 77978865
CID 77978866
CID 77978866
CID 86700150
CID 86700150
CID 86700151
CID 86700151
CID 86700185
CID 86700185
CID 86700202
CID 86700202
CID 86700249
CID 86700249

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).