methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate

C16H18N2O3S2 — CID 51314488

IUPACmethyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Sc2nc(C)cs2)cc1
InChIInChI=1S/C16H18N2O3S2/c1-10-9-22-16(18-10)23-11(2)14(19)17-8-12-4-6-13(7-5-12)15(20)21-3/h4-7,9,11H,8H2,1-3H3,(H,17,19)
InChIKeyCVYGJLGGLDITGG-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate

methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate (PubChem CID 51314488) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate
PubChem CID51314488
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Namemethyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Sc2nc(C)cs2)cc1
InChIInChI=1S/C16H18N2O3S2/c1-10-9-22-16(18-10)23-11(2)14(19)17-8-12-4-6-13(7-5-12)15(20)21-3/h4-7,9,11H,8H2,1-3H3,(H,17,19)
InChIKeyCVYGJLGGLDITGG-UHFFFAOYSA-N
XLogP3.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate with MolForge

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Related Compounds

(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8936461
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837093
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499741
(2R)-N-benzyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837092
methyl 4-[[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]methyl]benzoate
CID 55499784
N-(4-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 46622345
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 27538951
(2R)-N-tert-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 40707204
(2R)-N-(2-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2086791
(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
CID 51682202
(2S)-N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 8936643
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007087

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate (CID 51314488) is methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)Sc2nc(C)cs2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate?
The InChIKey is CVYGJLGGLDITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-10-9-22-16(18-10)23-11(2)14(19)17-8-12-4-6-13(7-5-12)15(20)21-3/h4-7,9,11H,8H2,1-3H3,(H,17,19).
What are the key properties of methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate?
methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate has a molecular weight of 350.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanoylamino]methyl]benzoate is sourced from PubChem (CID 51314488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).