[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C18H21N3O5S2 — CID 16519680

IUPAC[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C18H21N3O5S2/c1-12-17(27-13(2)19-12)18(23)26-11-16(22)20-14-6-5-7-15(10-14)28(24,25)21-8-3-4-9-21/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,22)
InChIKeyLGUDVBPVUZTTFI-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.34
Rot. Bonds6

About [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 16519680) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID16519680
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C18H21N3O5S2/c1-12-17(27-13(2)19-12)18(23)26-11-16(22)20-14-6-5-7-15(10-14)28(24,25)21-8-3-4-9-21/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,22)
InChIKeyLGUDVBPVUZTTFI-UHFFFAOYSA-N
XLogP2.34
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469402
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 5051703
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4599749
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4655911
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-chloro-2-hydroxybenzoate
CID 71904864
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806936

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 16519680) is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1.
What is the InChIKey of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is LGUDVBPVUZTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-12-17(27-13(2)19-12)18(23)26-11-16(22)20-14-6-5-7-15(10-14)28(24,25)21-8-3-4-9-21/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,20,22).
What are the key properties of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16519680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).