methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate

C21H22N2O4S4 — CID 90291826

IUPACmethyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1sccc1S(=O)(=O)N(C)c1cccc(/C=C/c2nccs2)c1C
InChIInChI=1S/C21H22N2O4S4/c1-15-16(7-8-20-22-10-12-30-20)5-4-6-17(15)23(2)31(25,26)19-9-11-29-18(19)13-28-14-21(24)27-3/h4-12H,13-14H2,1-3H3/b8-7+
InChIKeyJKPSWEBOKCHOHJ-BQYQJAHWSA-N
MW494.69 g/mol
LogP4.91
Rot. Bonds9

About methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate

methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate (PubChem CID 90291826) has the molecular formula C21H22N2O4S4 and a molecular weight of 494.69 g/mol. Its IUPAC name is methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate
PubChem CID90291826
Molecular FormulaC21H22N2O4S4
Molecular Weight494.69 g/mol
Exact Mass494.05
IUPAC Namemethyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1sccc1S(=O)(=O)N(C)c1cccc(/C=C/c2nccs2)c1C
InChIInChI=1S/C21H22N2O4S4/c1-15-16(7-8-20-22-10-12-30-20)5-4-6-17(15)23(2)31(25,26)19-9-11-29-18(19)13-28-14-21(24)27-3/h4-12H,13-14H2,1-3H3/b8-7+
InChIKeyJKPSWEBOKCHOHJ-BQYQJAHWSA-N
XLogP4.91
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate (CID 90291826) is methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate is COC(=O)CSCc1sccc1S(=O)(=O)N(C)c1cccc(/C=C/c2nccs2)c1C.
What is the InChIKey of methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate?
The InChIKey is JKPSWEBOKCHOHJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22N2O4S4/c1-15-16(7-8-20-22-10-12-30-20)5-4-6-17(15)23(2)31(25,26)19-9-11-29-18(19)13-28-14-21(24)27-3/h4-12H,13-14H2,1-3H3/b8-7+.
What are the key properties of methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate?
methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate has a molecular weight of 494.69 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[methyl-[2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]phenyl]sulfamoyl]thiophen-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 90291826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).