3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile

C20H16Cl2N2O4S2 — CID 146520827

IUPAC3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile
SMILESCS(=O)(=O)c1cnc(COc2ccc(-c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)s1
InChIInChI=1S/C20H16Cl2N2O4S2/c1-30(25,26)19-11-24-18(29-19)12-28-16-4-2-13(3-5-16)14-8-15(10-23)20(17(22)9-14)27-7-6-21/h2-5,8-9,11H,6-7,12H2,1H3
InChIKeyUNQQOMZERVHRQK-UHFFFAOYSA-N
MW483.40 g/mol
LogP4.94
Rot. Bonds8

About 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile (PubChem CID 146520827) has the molecular formula C20H16Cl2N2O4S2 and a molecular weight of 483.40 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile
PubChem CID146520827
Molecular FormulaC20H16Cl2N2O4S2
Molecular Weight483.40 g/mol
Exact Mass481.99
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile
SMILESCS(=O)(=O)c1cnc(COc2ccc(-c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)s1
InChIInChI=1S/C20H16Cl2N2O4S2/c1-30(25,26)19-11-24-18(29-19)12-28-16-4-2-13(3-5-16)14-8-15(10-23)20(17(22)9-14)27-7-6-21/h2-5,8-9,11H,6-7,12H2,1H3
InChIKeyUNQQOMZERVHRQK-UHFFFAOYSA-N
XLogP4.94
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 146484411
N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 146520554
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 168874066
N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 166044740
N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-5-yl]methanesulfonamide
CID 146536085
N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170403534
N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170403308
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(1-methylsulfonylethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 146536050
N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide
CID 155154794
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide
CID 146520295
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(ethylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 158781128
N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 166044512

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile (CID 146520827) is 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile is CS(=O)(=O)c1cnc(COc2ccc(-c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)s1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile?
The InChIKey is UNQQOMZERVHRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S2/c1-30(25,26)19-11-24-18(29-19)12-28-16-4-2-13(3-5-16)14-8-15(10-23)20(17(22)9-14)27-7-6-21/h2-5,8-9,11H,6-7,12H2,1H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile has a molecular weight of 483.40 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]benzonitrile is sourced from PubChem (CID 146520827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).