methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate

C20H16ClN3O5S2 — CID 86594954

IUPACmethyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)sc1C
InChIInChI=1S/C20H16ClN3O5S2/c1-12-17(10-19(25)28-2)23-20(30-12)24-31(26,27)14-8-6-13(7-9-14)29-18-5-3-4-16(21)15(18)11-22/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyQAJVSRSYPVAURA-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.29
Rot. Bonds7

About methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate (PubChem CID 86594954) has the molecular formula C20H16ClN3O5S2 and a molecular weight of 477.95 g/mol. Its IUPAC name is methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate
PubChem CID86594954
Molecular FormulaC20H16ClN3O5S2
Molecular Weight477.95 g/mol
Exact Mass477.02
IUPAC Namemethyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)sc1C
InChIInChI=1S/C20H16ClN3O5S2/c1-12-17(10-19(25)28-2)23-20(30-12)24-31(26,27)14-8-6-13(7-9-14)29-18-5-3-4-16(21)15(18)11-22/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyQAJVSRSYPVAURA-UHFFFAOYSA-N
XLogP4.29
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[(4-methoxyphenyl)sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate
CID 2809824
methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate
CID 3773867
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
4-(3-chloro-2-cyanophenoxy)-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3868728
4-(3-chloro-2-cyanophenoxy)-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 6733541
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 75420865
4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3816310
2-[5-methyl-2-[(4-propylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87545585
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-hydroxybenzenesulfonamide
CID 61477562
4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 3291661
4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide
CID 10230368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate (CID 86594954) is methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate is COC(=O)Cc1nc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)sc1C.
What is the InChIKey of methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate?
The InChIKey is QAJVSRSYPVAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5S2/c1-12-17(10-19(25)28-2)23-20(30-12)24-31(26,27)14-8-6-13(7-9-14)29-18-5-3-4-16(21)15(18)11-22/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate has a molecular weight of 477.95 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86594954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).