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

C22H21ClN2O3S — CID 71003633

IUPAC(2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(C#N)c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C22H21ClN2O3S/c1-11-15(10-24)18-20(29-12(2)25-18)17(13-6-8-14(23)9-7-13)16(11)19(21(26)27)28-22(3,4)5/h6-9,19H,1-5H3,(H,26,27)/t19-/m0/s1
InChIKeyXCCMCRNINQLUGY-IBGZPJMESA-N
MW428.94 g/mol
LogP6.05
Rot. Bonds4

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

(2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71003633) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71003633
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(C#N)c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C22H21ClN2O3S/c1-11-15(10-24)18-20(29-12(2)25-18)17(13-6-8-14(23)9-7-13)16(11)19(21(26)27)28-22(3,4)5/h6-9,19H,1-5H3,(H,26,27)/t19-/m0/s1
InChIKeyXCCMCRNINQLUGY-IBGZPJMESA-N
XLogP6.05
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126324
(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
2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78137406
2-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576193
methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86699793
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
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
(2S)-2-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576409
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123829959
(2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59578472
2-[5-(4-chlorophenyl)-2-formyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87083554
2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71003633) is (2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(C#N)c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2s1.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XCCMCRNINQLUGY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-11-15(10-24)18-20(29-12(2)25-18)17(13-6-8-14(23)9-7-13)16(11)19(21(26)27)28-22(3,4)5/h6-9,19H,1-5H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 428.94 g/mol, XLogP of 6.05, 4 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)-4-cyano-2,5-dimethyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71003633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).