2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole

C22H17ClFN3OS2 — CID 24720346

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2ccnc(SCc3csc(Cc4ccc(F)cc4Cl)n3)n2)cc1
InChIInChI=1S/C22H17ClFN3OS2/c1-28-18-6-3-14(4-7-18)20-8-9-25-22(27-20)30-13-17-12-29-21(26-17)10-15-2-5-16(24)11-19(15)23/h2-9,11-12H,10,13H2,1H3
InChIKeyNEGPFEJYFKUPSJ-UHFFFAOYSA-N
MW457.98 g/mol
LogP6.28
Rot. Bonds7

About 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole

2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 24720346) has the molecular formula C22H17ClFN3OS2 and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID24720346
Molecular FormulaC22H17ClFN3OS2
Molecular Weight457.98 g/mol
Exact Mass457.05
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2ccnc(SCc3csc(Cc4ccc(F)cc4Cl)n3)n2)cc1
InChIInChI=1S/C22H17ClFN3OS2/c1-28-18-6-3-14(4-7-18)20-8-9-25-22(27-20)30-13-17-12-29-21(26-17)10-15-2-5-16(24)11-19(15)23/h2-9,11-12H,10,13H2,1H3
InChIKeyNEGPFEJYFKUPSJ-UHFFFAOYSA-N
XLogP6.28
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (CID 24720346) is 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is COc1ccc(-c2ccnc(SCc3csc(Cc4ccc(F)cc4Cl)n3)n2)cc1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is NEGPFEJYFKUPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3OS2/c1-28-18-6-3-14(4-7-18)20-8-9-25-22(27-20)30-13-17-12-29-21(26-17)10-15-2-5-16(24)11-19(15)23/h2-9,11-12H,10,13H2,1H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 457.98 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 24720346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).