6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole

C32H29FN2O2S — CID 129273183

IUPAC6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole
SMILESCCc1c(C)cc2nc(-c3cccc(-c4cnccc4OC)c3)sc2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C32H29FN2O2S/c1-5-22-18(2)14-27-31(29(22)24-16-26(33)30-23(19(24)3)10-7-13-37-30)38-32(35-27)21-9-6-8-20(15-21)25-17-34-12-11-28(25)36-4/h6,8-9,11-12,14-17H,5,7,10,13H2,1-4H3
InChIKeyIYJWJEJLCXPJAA-UHFFFAOYSA-N
MW524.66 g/mol
LogP8.34
Rot. Bonds5

About 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole

6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole (PubChem CID 129273183) has the molecular formula C32H29FN2O2S and a molecular weight of 524.66 g/mol. Its IUPAC name is 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole
PubChem CID129273183
Molecular FormulaC32H29FN2O2S
Molecular Weight524.66 g/mol
Exact Mass524.19
IUPAC Name6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole
SMILESCCc1c(C)cc2nc(-c3cccc(-c4cnccc4OC)c3)sc2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C32H29FN2O2S/c1-5-22-18(2)14-27-31(29(22)24-16-26(33)30-23(19(24)3)10-7-13-37-30)38-32(35-27)21-9-6-8-20(15-21)25-17-34-12-11-28(25)36-4/h6,8-9,11-12,14-17H,5,7,10,13H2,1-4H3
InChIKeyIYJWJEJLCXPJAA-UHFFFAOYSA-N
XLogP8.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole?
The IUPAC name of 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole (CID 129273183) is 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole?
The canonical SMILES for 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole is CCc1c(C)cc2nc(-c3cccc(-c4cnccc4OC)c3)sc2c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole?
The InChIKey is IYJWJEJLCXPJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O2S/c1-5-22-18(2)14-27-31(29(22)24-16-26(33)30-23(19(24)3)10-7-13-37-30)38-32(35-27)21-9-6-8-20(15-21)25-17-34-12-11-28(25)36-4/h6,8-9,11-12,14-17H,5,7,10,13H2,1-4H3.
What are the key properties of 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole?
6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole has a molecular weight of 524.66 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 129273183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).