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

C29H28ClN3O3S — CID 123384416

IUPAC2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCn1ncc2cc(-c3nc4cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21
InChIInChI=1S/C29H28ClN3O3S/c1-6-33-22-12-9-18(14-19(22)15-31-33)27-32-21-13-16(2)23(25(28(34)35)36-29(3,4)5)24(26(21)37-27)17-7-10-20(30)11-8-17/h7-15,25H,6H2,1-5H3,(H,34,35)
InChIKeyLANLSMLUEZMZKZ-UHFFFAOYSA-N
MW534.08 g/mol
LogP7.90
Rot. Bonds6

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

2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123384416) has the molecular formula C29H28ClN3O3S and a molecular weight of 534.08 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123384416
Molecular FormulaC29H28ClN3O3S
Molecular Weight534.08 g/mol
Exact Mass533.15
IUPAC Name2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCn1ncc2cc(-c3nc4cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21
InChIInChI=1S/C29H28ClN3O3S/c1-6-33-22-12-9-18(14-19(22)15-31-33)27-32-21-13-16(2)23(25(28(34)35)36-29(3,4)5)24(26(21)37-27)17-7-10-20(30)11-8-17/h7-15,25H,6H2,1-5H3,(H,34,35)
InChIKeyLANLSMLUEZMZKZ-UHFFFAOYSA-N
XLogP7.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123524762
butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90008930
(2S)-2-[2-(3-bromophenyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86699804
(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
2-[7-(4-chlorophenyl)-2-(2,3-dimethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90008949
ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[5-methyl-6-(1-methylindazol-5-yl)-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700385
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123178586
(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
ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700382
(2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134399422
(2S)-2-[7-(4-chlorophenyl)-2-[3-(4-ethyl-3-oxopiperazin-1-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134399958
ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1-cyclobutylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158427250

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123384416) is 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCn1ncc2cc(-c3nc4cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LANLSMLUEZMZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3S/c1-6-33-22-12-9-18(14-19(22)15-31-33)27-32-21-13-16(2)23(25(28(34)35)36-29(3,4)5)24(26(21)37-27)17-7-10-20(30)11-8-17/h7-15,25H,6H2,1-5H3,(H,34,35).
What are the key properties of 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 534.08 g/mol, XLogP of 7.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-(1-ethylindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123384416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).