butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H35ClN4O3S — CID 90008930

About butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90008930) has the molecular formula C31H35ClN4O3S and a molecular weight of 579.17 g/mol. Its IUPAC name is butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90008930
• Molecular Formula: C31H35ClN4O3S
• Molecular Weight: 579.17 g/mol
• Exact Mass: 578.21
• IUPAC Name: butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCCC.Cc1cc2nc(-c3ccc4c(c3)nnn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H25ClN4O3S.C4H10/c1-14-12-19-24(36-25(29-19)16-8-11-20-18(13-16)30-31-32(20)5)22(15-6-9-17(28)10-7-15)21(14)23(26(33)34)35-27(2,3)4;1-3-4-2/h6-13,23H,1-5H3,(H,33,34);3-4H2,1-2H3
• InChIKey: FFUZBAZJALRJRQ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.17
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90008930) is butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCC.Cc1cc2nc(-c3ccc4c(c3)nnn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FFUZBAZJALRJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S.C4H10/c1-14-12-19-24(36-25(29-19)16-8-11-20-18(13-16)30-31-32(20)5)22(15-6-9-17(28)10-7-15)21(14)23(26(33)34)35-27(2,3)4;1-3-4-2/h6-13,23H,1-5H3,(H,33,34);3-4H2,1-2H3.

What are the key properties of butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 579.17 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butane;2-[7-(4-chlorophenyl)-5-methyl-2-(1-methylbenzotriazol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90008930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).