ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

C17H26N2O5S2 — CID 55478524

IUPACethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)C1CCS(=O)(=O)C1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C17H26N2O5S2/c1-4-6-7-9-19(15(20)13-8-10-26(22,23)11-13)17-18-12(3)14(25-17)16(21)24-5-2/h13H,4-11H2,1-3H3
InChIKeyHMONRNBXOHQIGS-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.59
Rot. Bonds8

About ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55478524) has the molecular formula C17H26N2O5S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55478524
Molecular FormulaC17H26N2O5S2
Molecular Weight402.54 g/mol
Exact Mass402.13
IUPAC Nameethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)C1CCS(=O)(=O)C1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C17H26N2O5S2/c1-4-6-7-9-19(15(20)13-8-10-26(22,23)11-13)17-18-12(3)14(25-17)16(21)24-5-2/h13H,4-11H2,1-3H3
InChIKeyHMONRNBXOHQIGS-UHFFFAOYSA-N
XLogP2.59
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 55555931
ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 55632993
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478355
ethyl 2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478086
ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55735698
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 30037998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55478524) is ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)C1CCS(=O)(=O)C1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HMONRNBXOHQIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-4-6-7-9-19(15(20)13-8-10-26(22,23)11-13)17-18-12(3)14(25-17)16(21)24-5-2/h13H,4-11H2,1-3H3.
What are the key properties of ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55478524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).