(E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid

C35H32FN3O3S — CID 134289813

IUPAC(E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid
SMILESCC(C)=Cc1nc(-c2cccc(-c3ccc4c(cnn4C)c3)c2)sc1/C(=C/CC(=O)O)c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C35H32FN3O3S/c1-20(2)15-30-34(27(11-13-32(40)41)28-18-29(36)33-26(21(28)3)9-6-14-42-33)43-35(38-30)24-8-5-7-22(16-24)23-10-12-31-25(17-23)19-37-39(31)4/h5,7-8,10-12,15-19H,6,9,13-14H2,1-4H3,(H,40,41)/b27-11+
InChIKeyRBEIPGSPTUHFFW-LUOAPIJWSA-N
MW593.72 g/mol
LogP8.47
Rot. Bonds7

About (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid

(E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid (PubChem CID 134289813) has the molecular formula C35H32FN3O3S and a molecular weight of 593.72 g/mol. Its IUPAC name is (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid
PubChem CID134289813
Molecular FormulaC35H32FN3O3S
Molecular Weight593.72 g/mol
Exact Mass593.21
IUPAC Name(E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid
SMILESCC(C)=Cc1nc(-c2cccc(-c3ccc4c(cnn4C)c3)c2)sc1/C(=C/CC(=O)O)c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C35H32FN3O3S/c1-20(2)15-30-34(27(11-13-32(40)41)28-18-29(36)33-26(21(28)3)9-6-14-42-33)43-35(38-30)24-8-5-7-22(16-24)23-10-12-31-25(17-23)19-37-39(31)4/h5,7-8,10-12,15-19H,6,9,13-14H2,1-4H3,(H,40,41)/b27-11+
InChIKeyRBEIPGSPTUHFFW-LUOAPIJWSA-N
XLogP8.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid?
The IUPAC name of (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid (CID 134289813) is (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid.
What is the SMILES notation for (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid?
The canonical SMILES for (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid is CC(C)=Cc1nc(-c2cccc(-c3ccc4c(cnn4C)c3)c2)sc1/C(=C/CC(=O)O)c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid?
The InChIKey is RBEIPGSPTUHFFW-LUOAPIJWSA-N. The full InChI is InChI=1S/C35H32FN3O3S/c1-20(2)15-30-34(27(11-13-32(40)41)28-18-29(36)33-26(21(28)3)9-6-14-42-33)43-35(38-30)24-8-5-7-22(16-24)23-10-12-31-25(17-23)19-37-39(31)4/h5,7-8,10-12,15-19H,6,9,13-14H2,1-4H3,(H,40,41)/b27-11+.
What are the key properties of (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid?
(E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid has a molecular weight of 593.72 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid is sourced from PubChem (CID 134289813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).