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

C37H38N2O4S — CID 90377507

IUPAC2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3nc(NC(=O)c4ccccc4)sc3c2C(OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C37H38N2O4S/c1-20-14-16-26(18-22(20)3)28-24(5)29(27-17-15-21(2)23(4)19-27)31-33(30(28)32(35(41)42)43-37(6,7)8)44-36(38-31)39-34(40)25-12-10-9-11-13-25/h9-19,32H,1-8H3,(H,41,42)(H,38,39,40)
InChIKeyGGUFVTLMJNTQMK-UHFFFAOYSA-N
MW606.79 g/mol
LogP9.37
Rot. Bonds7

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

2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377507) has the molecular formula C37H38N2O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377507
Molecular FormulaC37H38N2O4S
Molecular Weight606.79 g/mol
Exact Mass606.26
IUPAC Name2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3nc(NC(=O)c4ccccc4)sc3c2C(OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C37H38N2O4S/c1-20-14-16-26(18-22(20)3)28-24(5)29(27-17-15-21(2)23(4)19-27)31-33(30(28)32(35(41)42)43-37(6,7)8)44-36(38-31)39-34(40)25-12-10-9-11-13-25/h9-19,32H,1-8H3,(H,41,42)(H,38,39,40)
InChIKeyGGUFVTLMJNTQMK-UHFFFAOYSA-N
XLogP9.37
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526488
2-[2-benzamido-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200223
2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377383
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
CID 22015740
3,4-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 868794
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2809893
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853093
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 22283126
2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526517
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377507) is 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3nc(NC(=O)c4ccccc4)sc3c2C(OC(C)(C)C)C(=O)O)cc1C.
What is the InChIKey of 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GGUFVTLMJNTQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O4S/c1-20-14-16-26(18-22(20)3)28-24(5)29(27-17-15-21(2)23(4)19-27)31-33(30(28)32(35(41)42)43-37(6,7)8)44-36(38-31)39-34(40)25-12-10-9-11-13-25/h9-19,32H,1-8H3,(H,41,42)(H,38,39,40).
What are the key properties of 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 606.79 g/mol, XLogP of 9.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).