methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate

C26H28FNO4S — CID 58359377

IUPACmethyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate
SMILESCCCc1sc(C(=O)OC)nc1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C26H28FNO4S/c1-6-9-22-21(28-23(33-22)25(30)31-5)15-17-13-12-16(14-20(17)27)18-10-7-8-11-19(18)24(29)32-26(2,3)4/h7-8,10-14H,6,9,15H2,1-5H3
InChIKeyGNTZPGXYNOASGS-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.23
Rot. Bonds7

About methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate

methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate (PubChem CID 58359377) has the molecular formula C26H28FNO4S and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate
PubChem CID58359377
Molecular FormulaC26H28FNO4S
Molecular Weight469.58 g/mol
Exact Mass469.17
IUPAC Namemethyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate
SMILESCCCc1sc(C(=O)OC)nc1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C26H28FNO4S/c1-6-9-22-21(28-23(33-22)25(30)31-5)15-17-13-12-16(14-20(17)27)18-10-7-8-11-19(18)24(29)32-26(2,3)4/h7-8,10-14H,6,9,15H2,1-5H3
InChIKeyGNTZPGXYNOASGS-UHFFFAOYSA-N
XLogP6.23
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate (CID 58359377) is methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate is CCCc1sc(C(=O)OC)nc1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate?
The InChIKey is GNTZPGXYNOASGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4S/c1-6-9-22-21(28-23(33-22)25(30)31-5)15-17-13-12-16(14-20(17)27)18-10-7-8-11-19(18)24(29)32-26(2,3)4/h7-8,10-14H,6,9,15H2,1-5H3.
What are the key properties of methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate?
methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-propyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 58359377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).