2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole

C22H17Cl2N3OS2 — CID 2744253

IUPAC2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole
SMILESCc1nc(COc2ccccc2Cl)sc1-c1ccnc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H17Cl2N3OS2/c1-14-21(30-20(26-14)12-28-19-5-3-2-4-17(19)24)18-10-11-25-22(27-18)29-13-15-6-8-16(23)9-7-15/h2-11H,12-13H2,1H3
InChIKeyVIPASPJBUXYZHO-UHFFFAOYSA-N
MW474.44 g/mol
LogP7.09
Rot. Bonds7

About 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole

2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole (PubChem CID 2744253) has the molecular formula C22H17Cl2N3OS2 and a molecular weight of 474.44 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole
PubChem CID2744253
Molecular FormulaC22H17Cl2N3OS2
Molecular Weight474.44 g/mol
Exact Mass473.02
IUPAC Name2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole
SMILESCc1nc(COc2ccccc2Cl)sc1-c1ccnc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H17Cl2N3OS2/c1-14-21(30-20(26-14)12-28-19-5-3-2-4-17(19)24)18-10-11-25-22(27-18)29-13-15-6-8-16(23)9-7-15/h2-11H,12-13H2,1H3
InChIKeyVIPASPJBUXYZHO-UHFFFAOYSA-N
XLogP7.09
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole with MolForge

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Related Compounds

2-benzylsulfanyl-4-(2,5-dichlorothiophen-3-yl)pyrimidine
CID 3696050
2-[2-[(2-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82426179
2-benzylsulfanyl-4-phenylpyrimidine
CID 13116377
2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 2744871
[2-[(2-chlorophenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 82440553
(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)methanamine
CID 39240932
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607282
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798
4-(2-chlorophenyl)-2-methylsulfanylpyrimidine
CID 57263424
4-[(4-chlorophenyl)methylsulfanyl]-6-(methoxymethyl)-2-pyridin-2-ylpyrimidine
CID 134115583
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole (CID 2744253) is 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole is Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole?
The InChIKey is VIPASPJBUXYZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3OS2/c1-14-21(30-20(26-14)12-28-19-5-3-2-4-17(19)24)18-10-11-25-22(27-18)29-13-15-6-8-16(23)9-7-15/h2-11H,12-13H2,1H3.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole?
2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole has a molecular weight of 474.44 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 2744253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).