methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate

C17H19ClN2O4S — CID 7405528

IUPACmethyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCN(Cc1nc(C(=O)OC)cs1)C(=O)[C@H](Cl)c1ccccc1
InChIInChI=1S/C17H19ClN2O4S/c1-23-9-8-20(10-14-19-13(11-25-14)17(22)24-2)16(21)15(18)12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3/t15-/m1/s1
InChIKeyNIVWYRSFHVNISJ-OAHLLOKOSA-N
MW382.87 g/mol
LogP2.88
Rot. Bonds8

About methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 7405528) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID7405528
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Namemethyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOCCN(Cc1nc(C(=O)OC)cs1)C(=O)[C@H](Cl)c1ccccc1
InChIInChI=1S/C17H19ClN2O4S/c1-23-9-8-20(10-14-19-13(11-25-14)17(22)24-2)16(21)15(18)12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3/t15-/m1/s1
InChIKeyNIVWYRSFHVNISJ-OAHLLOKOSA-N
XLogP2.88
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2-chloro-2-phenylacetyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4575202
2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 4637822
methyl 2-[[2-phenylbutanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3997685
methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7328603
methyl 2-[[(2-bromobenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766856
methyl 2-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5018166
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
2-chloro-N-ethyl-N-(2-methoxyethyl)-2-phenylacetamide
CID 54949363
methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate
CID 115534215
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386
2-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 60949486
methyl 2-[[3,3-dimethylbutanoyl(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4206888

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 7405528) is methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate is COCCN(Cc1nc(C(=O)OC)cs1)C(=O)[C@H](Cl)c1ccccc1.
What is the InChIKey of methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NIVWYRSFHVNISJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-23-9-8-20(10-14-19-13(11-25-14)17(22)24-2)16(21)15(18)12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2R)-2-chloro-2-phenylacetyl]-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7405528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).