butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C21H25Cl2N3O3S2 — CID 59752137

IUPACbutyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C21H25Cl2N3O3S2/c1-2-3-7-29-20(28)18-13-31-21(25-18)30-8-6-26-17(4-5-19(26)27)12-24-16-10-14(22)9-15(23)11-16/h9-11,13,17,24H,2-8,12H2,1H3/t17-/m1/s1
InChIKeyCXFBNXLBSFIJLF-QGZVFWFLSA-N
MW502.49 g/mol
LogP5.60
Rot. Bonds11

About butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 59752137) has the molecular formula C21H25Cl2N3O3S2 and a molecular weight of 502.49 g/mol. Its IUPAC name is butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID59752137
Molecular FormulaC21H25Cl2N3O3S2
Molecular Weight502.49 g/mol
Exact Mass501.07
IUPAC Namebutyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C21H25Cl2N3O3S2/c1-2-3-7-29-20(28)18-13-31-21(25-18)30-8-6-26-17(4-5-19(26)27)12-24-16-10-14(22)9-15(23)11-16/h9-11,13,17,24H,2-8,12H2,1H3/t17-/m1/s1
InChIKeyCXFBNXLBSFIJLF-QGZVFWFLSA-N
XLogP5.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 59752137) is butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CXFBNXLBSFIJLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3S2/c1-2-3-7-29-20(28)18-13-31-21(25-18)30-8-6-26-17(4-5-19(26)27)12-24-16-10-14(22)9-15(23)11-16/h9-11,13,17,24H,2-8,12H2,1H3/t17-/m1/s1.
What are the key properties of butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59752137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).