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

C33H34ClN5O4S — CID 155173077

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(N3CCN(C)C(=O)C3)nn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H34ClN5O4S/c1-18-15-23-29(27(19-7-10-21(34)11-8-19)26(18)28(32(41)42)43-33(2,3)4)44-31(35-23)20-9-12-24-22(16-20)30(36-38(24)6)39-14-13-37(5)25(40)17-39/h7-12,15-16,28H,13-14,17H2,1-6H3,(H,41,42)
InChIKeyJXINUZLGQPWIQP-UHFFFAOYSA-N
MW632.19 g/mol
LogP6.70
Rot. Bonds6

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

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155173077) has the molecular formula C33H34ClN5O4S and a molecular weight of 632.19 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID155173077
Molecular FormulaC33H34ClN5O4S
Molecular Weight632.19 g/mol
Exact Mass631.20
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(N3CCN(C)C(=O)C3)nn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H34ClN5O4S/c1-18-15-23-29(27(19-7-10-21(34)11-8-19)26(18)28(32(41)42)43-33(2,3)4)44-31(35-23)20-9-12-24-22(16-20)30(36-38(24)6)39-14-13-37(5)25(40)17-39/h7-12,15-16,28H,13-14,17H2,1-6H3,(H,41,42)
InChIKeyJXINUZLGQPWIQP-UHFFFAOYSA-N
XLogP6.70
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.19
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155173077) is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C)C(=O)C3)nn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JXINUZLGQPWIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O4S/c1-18-15-23-29(27(19-7-10-21(34)11-8-19)26(18)28(32(41)42)43-33(2,3)4)44-31(35-23)20-9-12-24-22(16-20)30(36-38(24)6)39-14-13-37(5)25(40)17-39/h7-12,15-16,28H,13-14,17H2,1-6H3,(H,41,42).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 632.19 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methyl-3-oxopiperazin-1-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155173077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).