2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole

C14H14ClFN2OS — CID 66752379

IUPAC2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole
SMILESFc1ccc(O[C@H](c2nccs2)[C@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C14H14ClFN2OS/c15-11-7-10(16)1-2-12(11)19-13(9-3-4-17-8-9)14-18-5-6-20-14/h1-2,5-7,9,13,17H,3-4,8H2/t9-,13-/m0/s1
InChIKeyOIZRFOHBCVPNPQ-ZANVPECISA-N
MW312.80 g/mol
LogP3.67
Rot. Bonds4

About 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole

2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole (PubChem CID 66752379) has the molecular formula C14H14ClFN2OS and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole
PubChem CID66752379
Molecular FormulaC14H14ClFN2OS
Molecular Weight312.80 g/mol
Exact Mass312.05
IUPAC Name2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole
SMILESFc1ccc(O[C@H](c2nccs2)[C@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C14H14ClFN2OS/c15-11-7-10(16)1-2-12(11)19-13(9-3-4-17-8-9)14-18-5-6-20-14/h1-2,5-7,9,13,17H,3-4,8H2/t9-,13-/m0/s1
InChIKeyOIZRFOHBCVPNPQ-ZANVPECISA-N
XLogP3.67
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole (CID 66752379) is 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole is Fc1ccc(O[C@H](c2nccs2)[C@H]2CCNC2)c(Cl)c1.
What is the InChIKey of 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole?
The InChIKey is OIZRFOHBCVPNPQ-ZANVPECISA-N. The full InChI is InChI=1S/C14H14ClFN2OS/c15-11-7-10(16)1-2-12(11)19-13(9-3-4-17-8-9)14-18-5-6-20-14/h1-2,5-7,9,13,17H,3-4,8H2/t9-,13-/m0/s1.
What are the key properties of 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole?
2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole has a molecular weight of 312.80 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 66752379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).