5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole

C43H58FNO6S — CID 70650300

IUPAC5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccc(F)cc4)s3)c(OC)c3ccccc23)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C43H58FNO6S/c1-6-10-22-47-29-36-41(48-23-11-7-2)43(50-25-13-9-4)42(49-24-12-8-3)40(51-36)35-26-31(39(46-5)34-17-15-14-16-33(34)35)27-38-45-28-37(52-38)30-18-20-32(44)21-19-30/h14-21,26,28,36,40-43H,6-13,22-25,27,29H2,1-5H3/t36-,40+,41-,42+,43+/m1/s1
InChIKeyJBDZOTOBNZGPEO-DGSZENOESA-N
MW736.00 g/mol
LogP10.51
Rot. Bonds22

About 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole

5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole (PubChem CID 70650300) has the molecular formula C43H58FNO6S and a molecular weight of 736.00 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole
PubChem CID70650300
Molecular FormulaC43H58FNO6S
Molecular Weight736.00 g/mol
Exact Mass735.40
IUPAC Name5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccc(F)cc4)s3)c(OC)c3ccccc23)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C43H58FNO6S/c1-6-10-22-47-29-36-41(48-23-11-7-2)43(50-25-13-9-4)42(49-24-12-8-3)40(51-36)35-26-31(39(46-5)34-17-15-14-16-33(34)35)27-38-45-28-37(52-38)30-18-20-32(44)21-19-30/h14-21,26,28,36,40-43H,6-13,22-25,27,29H2,1-5H3/t36-,40+,41-,42+,43+/m1/s1
InChIKeyJBDZOTOBNZGPEO-DGSZENOESA-N
XLogP10.51
TPSA68.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.00
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole (CID 70650300) is 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole is CCCCOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccc(F)cc4)s3)c(OC)c3ccccc23)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole?
The InChIKey is JBDZOTOBNZGPEO-DGSZENOESA-N. The full InChI is InChI=1S/C43H58FNO6S/c1-6-10-22-47-29-36-41(48-23-11-7-2)43(50-25-13-9-4)42(49-24-12-8-3)40(51-36)35-26-31(39(46-5)34-17-15-14-16-33(34)35)27-38-45-28-37(52-38)30-18-20-32(44)21-19-30/h14-21,26,28,36,40-43H,6-13,22-25,27,29H2,1-5H3/t36-,40+,41-,42+,43+/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole?
5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole has a molecular weight of 736.00 g/mol, XLogP of 10.51, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70650300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).