1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid

C24H23N3O5S — CID 155057669

IUPAC1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C(O)C2(C(=O)O)CCC2)c2nc(-c3cc(C)cc4nc(OC)cnc34)sc2c1
InChIInChI=1S/C24H23N3O5S/c1-12-7-15(19-16(8-12)26-18(32-3)11-25-19)22-27-20-14(9-13(31-2)10-17(20)33-22)21(28)24(23(29)30)5-4-6-24/h7-11,21,28H,4-6H2,1-3H3,(H,29,30)
InChIKeyIBTRTMMXHCYTDX-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.52
Rot. Bonds6

About 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid

1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 155057669) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID155057669
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C(O)C2(C(=O)O)CCC2)c2nc(-c3cc(C)cc4nc(OC)cnc34)sc2c1
InChIInChI=1S/C24H23N3O5S/c1-12-7-15(19-16(8-12)26-18(32-3)11-25-19)22-27-20-14(9-13(31-2)10-17(20)33-22)21(28)24(23(29)30)5-4-6-24/h7-11,21,28H,4-6H2,1-3H3,(H,29,30)
InChIKeyIBTRTMMXHCYTDX-UHFFFAOYSA-N
XLogP4.52
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid (CID 155057669) is 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid is COc1cc(C(O)C2(C(=O)O)CCC2)c2nc(-c3cc(C)cc4nc(OC)cnc34)sc2c1.
What is the InChIKey of 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is IBTRTMMXHCYTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-12-7-15(19-16(8-12)26-18(32-3)11-25-19)22-27-20-14(9-13(31-2)10-17(20)33-22)21(28)24(23(29)30)5-4-6-24/h7-11,21,28H,4-6H2,1-3H3,(H,29,30).
What are the key properties of 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid?
1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 465.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155057669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).