2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole

C16H18ClNO4S2 — CID 129368107

IUPAC2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=S(=O)(Cc1csc(COc2ccc(Cl)cc2)n1)C[C@@H]1CCOC1
InChIInChI=1S/C16H18ClNO4S2/c17-13-1-3-15(4-2-13)22-8-16-18-14(9-23-16)11-24(19,20)10-12-5-6-21-7-12/h1-4,9,12H,5-8,10-11H2/t12-/m1/s1
InChIKeyIHGRJUHAAUVSCX-GFCCVEGCSA-N
MW387.91 g/mol
LogP3.33
Rot. Bonds7

About 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole

2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 129368107) has the molecular formula C16H18ClNO4S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID129368107
Molecular FormulaC16H18ClNO4S2
Molecular Weight387.91 g/mol
Exact Mass387.04
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=S(=O)(Cc1csc(COc2ccc(Cl)cc2)n1)C[C@@H]1CCOC1
InChIInChI=1S/C16H18ClNO4S2/c17-13-1-3-15(4-2-13)22-8-16-18-14(9-23-16)11-24(19,20)10-12-5-6-21-7-12/h1-4,9,12H,5-8,10-11H2/t12-/m1/s1
InChIKeyIHGRJUHAAUVSCX-GFCCVEGCSA-N
XLogP3.33
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(3S)-3-cyclopropylmorpholin-4-yl]ethanone
CID 99715190
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanamine
CID 28918170
4-[[6-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 24598514
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide
CID 46009788
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine
CID 119129675
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropylpropanamide
CID 46008391
4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole
CID 47069443
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546694
2-[1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55784237
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546693
1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethylpiperidin-4-amine
CID 75511141
N-(2-amino-1-cyclopropylethyl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119617460

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole (CID 129368107) is 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole is O=S(=O)(Cc1csc(COc2ccc(Cl)cc2)n1)C[C@@H]1CCOC1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is IHGRJUHAAUVSCX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18ClNO4S2/c17-13-1-3-15(4-2-13)22-8-16-18-14(9-23-16)11-24(19,20)10-12-5-6-21-7-12/h1-4,9,12H,5-8,10-11H2/t12-/m1/s1.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole?
2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 387.91 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 129368107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).