methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate

C18H22N2O5S2 — CID 9089818

IUPACmethyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C18H22N2O5S2/c1-23-14-6-5-11(9-15(14)24-2)17-20-13(10-27-17)16(21)19-12(7-8-26-4)18(22)25-3/h5-6,9-10,12H,7-8H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyFONSIAOAYOEDRF-GFCCVEGCSA-N
MW410.52 g/mol
LogP2.85
Rot. Bonds9

About methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 9089818) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID9089818
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Namemethyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C18H22N2O5S2/c1-23-14-6-5-11(9-15(14)24-2)17-20-13(10-27-17)16(21)19-12(7-8-26-4)18(22)25-3/h5-6,9-10,12H,7-8H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyFONSIAOAYOEDRF-GFCCVEGCSA-N
XLogP2.85
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid
CID 155964490
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
2-(3,4-dimethoxyphenyl)-N-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 9180409
2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 24502013
2-(3,4-dimethoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]-1,3-thiazole-4-carboxamide
CID 51647272
2-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 18157378
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146
methyl (2S)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2016178
2-(3,4-dimethoxyphenyl)-N-[(2S)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9090037
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbothioamide
CID 82515938
2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylbutyl)-1,3-thiazole-4-carboxamide
CID 43064912
2-(3,4-dimethoxyphenyl)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 166212983

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate (CID 9089818) is methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is FONSIAOAYOEDRF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-23-14-6-5-11(9-15(14)24-2)17-20-13(10-27-17)16(21)19-12(7-8-26-4)18(22)25-3/h5-6,9-10,12H,7-8H2,1-4H3,(H,19,21)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 410.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 9089818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).