2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone

C22H16ClN3O2S2 — CID 2744879

IUPAC2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1nccc(-c2csc(COc3ccccc3Cl)n2)n1)c1ccccc1
InChIInChI=1S/C22H16ClN3O2S2/c23-16-8-4-5-9-20(16)28-12-21-25-18(13-29-21)17-10-11-24-22(26-17)30-14-19(27)15-6-2-1-3-7-15/h1-11,13H,12,14H2
InChIKeyQQNFRJUIZBUYEQ-UHFFFAOYSA-N
MW453.98 g/mol
LogP5.81
Rot. Bonds8

About 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone

2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 2744879) has the molecular formula C22H16ClN3O2S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID2744879
Molecular FormulaC22H16ClN3O2S2
Molecular Weight453.98 g/mol
Exact Mass453.04
IUPAC Name2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1nccc(-c2csc(COc3ccccc3Cl)n2)n1)c1ccccc1
InChIInChI=1S/C22H16ClN3O2S2/c23-16-8-4-5-9-20(16)28-12-21-25-18(13-29-21)17-10-11-24-22(26-17)30-14-19(27)15-6-2-1-3-7-15/h1-11,13H,12,14H2
InChIKeyQQNFRJUIZBUYEQ-UHFFFAOYSA-N
XLogP5.81
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 2744879) is 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone is O=C(CSc1nccc(-c2csc(COc3ccccc3Cl)n2)n1)c1ccccc1.
What is the InChIKey of 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is QQNFRJUIZBUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S2/c23-16-8-4-5-9-20(16)28-12-21-25-18(13-29-21)17-10-11-24-22(26-17)30-14-19(27)15-6-2-1-3-7-15/h1-11,13H,12,14H2.
What are the key properties of 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 453.98 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 2744879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).