methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C17H17Cl2N3O3S — CID 71879834

IUPACmethyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C17H17Cl2N3O3S/c1-25-17(24)22-6-2-3-14(22)15(23)21-16-20-9-12(26-16)8-10-7-11(18)4-5-13(10)19/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,20,21,23)
InChIKeyWREQWDWUBGSMMF-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.21
Rot. Bonds4

About methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71879834) has the molecular formula C17H17Cl2N3O3S and a molecular weight of 414.31 g/mol. Its IUPAC name is methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID71879834
Molecular FormulaC17H17Cl2N3O3S
Molecular Weight414.31 g/mol
Exact Mass413.04
IUPAC Namemethyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C17H17Cl2N3O3S/c1-25-17(24)22-6-2-3-14(22)15(23)21-16-20-9-12(26-16)8-10-7-11(18)4-5-13(10)19/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,20,21,23)
InChIKeyWREQWDWUBGSMMF-UHFFFAOYSA-N
XLogP4.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 71879834) is methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)N1CCCC1C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.
What is the InChIKey of methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WREQWDWUBGSMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3S/c1-25-17(24)22-6-2-3-14(22)15(23)21-16-20-9-12(26-16)8-10-7-11(18)4-5-13(10)19/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,20,21,23).
What are the key properties of methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 414.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71879834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).