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

C27H20Cl2N4O3S — CID 68534436

IUPAC6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1
InChIInChI=1S/C27H20Cl2N4O3S/c1-14-11-17(8-10-18(14)16-7-9-19-23(12-16)37-31-25(19)27(34)35)36-13-22-24(15-5-6-15)30-32-33(22)26-20(28)3-2-4-21(26)29/h2-4,7-12,15H,5-6,13H2,1H3,(H,34,35)
InChIKeyYPHDXGFINJKTAH-UHFFFAOYSA-N
MW551.46 g/mol
LogP7.31
Rot. Bonds7

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

6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 68534436) has the molecular formula C27H20Cl2N4O3S and a molecular weight of 551.46 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
PubChem CID68534436
Molecular FormulaC27H20Cl2N4O3S
Molecular Weight551.46 g/mol
Exact Mass550.06
IUPAC Name6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1
InChIInChI=1S/C27H20Cl2N4O3S/c1-14-11-17(8-10-18(14)16-7-9-19-23(12-16)37-31-25(19)27(34)35)36-13-22-24(15-5-6-15)30-32-33(22)26-20(28)3-2-4-21(26)29/h2-4,7-12,15H,5-6,13H2,1H3,(H,34,35)
InChIKeyYPHDXGFINJKTAH-UHFFFAOYSA-N
XLogP7.31
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (CID 68534436) is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is Cc1cc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nsc2c1.
What is the InChIKey of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is YPHDXGFINJKTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O3S/c1-14-11-17(8-10-18(14)16-7-9-19-23(12-16)37-31-25(19)27(34)35)36-13-22-24(15-5-6-15)30-32-33(22)26-20(28)3-2-4-21(26)29/h2-4,7-12,15H,5-6,13H2,1H3,(H,34,35).
What are the key properties of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 551.46 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 68534436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).