[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate

C28H25FN2O3S — CID 58026931

IUPAC[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc3ncsc3c1)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H25FN2O3S/c1-16-13-28(2,3)31-23-10-8-19(20-7-6-18(29)12-24(20)33-4)21(26(16)23)14-34-27(32)17-5-9-22-25(11-17)35-15-30-22/h5-13,15,31H,14H2,1-4H3
InChIKeyKUWRWPXKOKRQGK-UHFFFAOYSA-N
MW488.58 g/mol
LogP7.08
Rot. Bonds5

About [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate (PubChem CID 58026931) has the molecular formula C28H25FN2O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate
PubChem CID58026931
Molecular FormulaC28H25FN2O3S
Molecular Weight488.58 g/mol
Exact Mass488.16
IUPAC Name[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc3ncsc3c1)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H25FN2O3S/c1-16-13-28(2,3)31-23-10-8-19(20-7-6-18(29)12-24(20)33-4)21(26(16)23)14-34-27(32)17-5-9-22-25(11-17)35-15-30-22/h5-13,15,31H,14H2,1-4H3
InChIKeyKUWRWPXKOKRQGK-UHFFFAOYSA-N
XLogP7.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate (CID 58026931) is [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate is COc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc3ncsc3c1)C(C)=CC(C)(C)N2.
What is the InChIKey of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate?
The InChIKey is KUWRWPXKOKRQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3S/c1-16-13-28(2,3)31-23-10-8-19(20-7-6-18(29)12-24(20)33-4)21(26(16)23)14-34-27(32)17-5-9-22-25(11-17)35-15-30-22/h5-13,15,31H,14H2,1-4H3.
What are the key properties of [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate?
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 58026931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).