6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid

C28H21Cl2N3O3S — CID 67528130

IUPAC6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1
InChIInChI=1S/C28H21Cl2N3O3S/c1-15-11-18(8-10-19(15)17-7-9-20-25(12-17)37-32-26(20)28(34)35)36-14-24-21(16-5-6-16)13-31-33(24)27-22(29)3-2-4-23(27)30/h2-4,7-13,16H,5-6,14H2,1H3,(H,34,35)
InChIKeyCYCPTTYAYRPNNO-UHFFFAOYSA-N
MW550.47 g/mol
LogP7.92
Rot. Bonds7

About 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid

6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 67528130) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
PubChem CID67528130
Molecular FormulaC28H21Cl2N3O3S
Molecular Weight550.47 g/mol
Exact Mass549.07
IUPAC Name6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1
InChIInChI=1S/C28H21Cl2N3O3S/c1-15-11-18(8-10-19(15)17-7-9-20-25(12-17)37-32-26(20)28(34)35)36-14-24-21(16-5-6-16)13-31-33(24)27-22(29)3-2-4-23(27)30/h2-4,7-13,16H,5-6,14H2,1H3,(H,34,35)
InChIKeyCYCPTTYAYRPNNO-UHFFFAOYSA-N
XLogP7.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid
CID 67528071
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2,6-difluorobenzoic acid
CID 67528855
6-[4-[[4-Cyclopropyl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 67529164
6-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 68536357
6-[4-[Cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 141265743
5-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid
CID 24780510
6-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid
CID 57443368
(6-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophen-3-yl)-acetic acid
CID 57443371
3-(1-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-1-methyl-ethylsulfanyl)-benzoic acid methyl ester
CID 57473613
3-(1-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-1-methyl-ethylsulfanyl)-benzoic acid
CID 57473614
3-[1-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoic acid
CID 57931274
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]benzoic acid
CID 57931275

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (CID 67528130) is 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is Cc1cc(OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1.
What is the InChIKey of 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is CYCPTTYAYRPNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-15-11-18(8-10-19(15)17-7-9-20-25(12-17)37-32-26(20)28(34)35)36-14-24-21(16-5-6-16)13-31-33(24)27-22(29)3-2-4-23(27)30/h2-4,7-13,16H,5-6,14H2,1H3,(H,34,35).
What are the key properties of 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 550.47 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 67528130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).