2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole

C15H9ClF3N3S2 — CID 31008824

IUPAC2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESFC(F)(F)c1ccnc(SCc2csc(-c3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C15H9ClF3N3S2/c16-10-3-1-9(2-4-10)13-21-11(7-23-13)8-24-14-20-6-5-12(22-14)15(17,18)19/h1-7H,8H2
InChIKeyDFEKCLPPTYZBNQ-UHFFFAOYSA-N
MW387.84 g/mol
LogP5.56
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole

2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 31008824) has the molecular formula C15H9ClF3N3S2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID31008824
Molecular FormulaC15H9ClF3N3S2
Molecular Weight387.84 g/mol
Exact Mass386.99
IUPAC Name2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESFC(F)(F)c1ccnc(SCc2csc(-c3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C15H9ClF3N3S2/c16-10-3-1-9(2-4-10)13-21-11(7-23-13)8-24-14-20-6-5-12(22-14)15(17,18)19/h1-7H,8H2
InChIKeyDFEKCLPPTYZBNQ-UHFFFAOYSA-N
XLogP5.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole (CID 31008824) is 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is FC(F)(F)c1ccnc(SCc2csc(-c3ccc(Cl)cc3)n2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is DFEKCLPPTYZBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3S2/c16-10-3-1-9(2-4-10)13-21-11(7-23-13)8-24-14-20-6-5-12(22-14)15(17,18)19/h1-7H,8H2.
What are the key properties of 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole?
2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 387.84 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 31008824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).