(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

C17H18FNO3S — CID 78814618

IUPAC(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC1CCCC(OC(=O)c2csc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C17H18FNO3S/c1-21-13-3-2-4-14(9-13)22-17(20)15-10-23-16(19-15)11-5-7-12(18)8-6-11/h5-8,10,13-14H,2-4,9H2,1H3
InChIKeyXIHVQZXJGVGKEE-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.06
Rot. Bonds4

About (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 78814618) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID78814618
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC1CCCC(OC(=O)c2csc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C17H18FNO3S/c1-21-13-3-2-4-14(9-13)22-17(20)15-10-23-16(19-15)11-5-7-12(18)8-6-11/h5-8,10,13-14H,2-4,9H2,1H3
InChIKeyXIHVQZXJGVGKEE-UHFFFAOYSA-N
XLogP4.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 78814618) is (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is COC1CCCC(OC(=O)c2csc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XIHVQZXJGVGKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-21-13-3-2-4-14(9-13)22-17(20)15-10-23-16(19-15)11-5-7-12(18)8-6-11/h5-8,10,13-14H,2-4,9H2,1H3.
What are the key properties of (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 78814618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).