[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

C22H22N2O4S2 — CID 3607181

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)Cn1c(-c2ccc(C)cc2)csc1=S
InChIInChI=1S/C22H22N2O4S2/c1-14-4-7-16(8-5-14)18-13-30-22(29)24(18)11-21(26)28-12-20(25)23-17-10-15(2)6-9-19(17)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)
InChIKeyPKVAGOYXKRKQDU-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.75
Rot. Bonds7

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (PubChem CID 3607181) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
PubChem CID3607181
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)Cn1c(-c2ccc(C)cc2)csc1=S
InChIInChI=1S/C22H22N2O4S2/c1-14-4-7-16(8-5-14)18-13-30-22(29)24(18)11-21(26)28-12-20(25)23-17-10-15(2)6-9-19(17)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25)
InChIKeyPKVAGOYXKRKQDU-UHFFFAOYSA-N
XLogP4.75
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676056
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983228
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266073
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 40712962
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528675
N-(2-methoxy-5-methylphenyl)-2-propan-2-yloxyacetamide
CID 47410584
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924944

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (CID 3607181) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is COc1ccc(C)cc1NC(=O)COC(=O)Cn1c(-c2ccc(C)cc2)csc1=S.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The InChIKey is PKVAGOYXKRKQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-14-4-7-16(8-5-14)18-13-30-22(29)24(18)11-21(26)28-12-20(25)23-17-10-15(2)6-9-19(17)27-3/h4-10,13H,11-12H2,1-3H3,(H,23,25).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate has a molecular weight of 442.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 3607181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).