2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid

C26H23ClN4O2S — CID 118907743

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccnc(C4=CCN(C)CC4)n3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C26H23ClN4O2S/c1-15-13-21-24(23(19(15)14-22(32)33)16-3-5-18(27)6-4-16)34-26(30-21)20-7-10-28-25(29-20)17-8-11-31(2)12-9-17/h3-8,10,13H,9,11-12,14H2,1-2H3,(H,32,33)
InChIKeySJINGKQWOZBOLD-UHFFFAOYSA-N
MW491.02 g/mol
LogP5.73
Rot. Bonds5

About 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 118907743) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid
PubChem CID118907743
Molecular FormulaC26H23ClN4O2S
Molecular Weight491.02 g/mol
Exact Mass490.12
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccnc(C4=CCN(C)CC4)n3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C26H23ClN4O2S/c1-15-13-21-24(23(19(15)14-22(32)33)16-3-5-18(27)6-4-16)34-26(30-21)20-7-10-28-25(29-20)17-8-11-31(2)12-9-17/h3-8,10,13H,9,11-12,14H2,1-2H3,(H,32,33)
InChIKeySJINGKQWOZBOLD-UHFFFAOYSA-N
XLogP5.73
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-(4-chlorophenyl)-5-methyl-2-[2-(2-methylpyrazolo[3,4-c]pyridin-5-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289918
2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289910
2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289688
2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134290052
2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289854
2-[7-(4-chlorophenyl)-5-methyl-2-[2-methyl-3-(1-methylazetidin-3-yl)benzimidazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289714
2-[7-(4-chlorophenyl)-5-methyl-2-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 150238891
2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289944
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-oxopyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289916
2-[2-[2-(4-amino-3-methanimidoyl-2-methylphenyl)-4-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 123639818
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-8-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289928
2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289941

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid (CID 118907743) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(C4=CCN(C)CC4)n3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is SJINGKQWOZBOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-15-13-21-24(23(19(15)14-22(32)33)16-3-5-18(27)6-4-16)34-26(30-21)20-7-10-28-25(29-20)17-8-11-31(2)12-9-17/h3-8,10,13H,9,11-12,14H2,1-2H3,(H,32,33).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 491.02 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-yl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 118907743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).