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

C34H38ClN5O3S — CID 134464001

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCN1CCN(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1
InChIInChI=1S/C34H38ClN5O3S/c1-7-39-14-16-40(17-15-39)31-24-19-22(10-13-26(24)38(6)37-31)32-36-25-18-20(2)27(29(33(41)42)43-34(3,4)5)28(30(25)44-32)21-8-11-23(35)12-9-21/h8-13,18-19,29H,7,14-17H2,1-6H3,(H,41,42)/t29-/m0/s1
InChIKeyUAXTVWKDIMENMM-LJAQVGFWSA-N
MW632.23 g/mol
LogP7.56
Rot. Bonds7

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

(2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134464001) has the molecular formula C34H38ClN5O3S and a molecular weight of 632.23 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-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-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134464001
Molecular FormulaC34H38ClN5O3S
Molecular Weight632.23 g/mol
Exact Mass631.24
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCN1CCN(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1
InChIInChI=1S/C34H38ClN5O3S/c1-7-39-14-16-40(17-15-39)31-24-19-22(10-13-26(24)38(6)37-31)32-36-25-18-20(2)27(29(33(41)42)43-34(3,4)5)28(30(25)44-32)21-8-11-23(35)12-9-21/h8-13,18-19,29H,7,14-17H2,1-6H3,(H,41,42)/t29-/m0/s1
InChIKeyUAXTVWKDIMENMM-LJAQVGFWSA-N
XLogP7.56
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-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-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-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-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134464001) is (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-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-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-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-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCN1CCN(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UAXTVWKDIMENMM-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H38ClN5O3S/c1-7-39-14-16-40(17-15-39)31-24-19-22(10-13-26(24)38(6)37-31)32-36-25-18-20(2)27(29(33(41)42)43-34(3,4)5)28(30(25)44-32)21-8-11-23(35)12-9-21/h8-13,18-19,29H,7,14-17H2,1-6H3,(H,41,42)/t29-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 632.23 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134464001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).