ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate

C15H23N3O3S3 — CID 504141

IUPACethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(C)SC(=S)N(CC)CC)n1
InChIInChI=1S/C15H23N3O3S3/c1-5-18(6-2)15(22)24-10(4)13(20)17-14-16-11(9-23-14)8-12(19)21-7-3/h9-10H,5-8H2,1-4H3,(H,16,17,20)
InChIKeyIYQVDXLKWLTQMC-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.94
Rot. Bonds8

About ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 504141) has the molecular formula C15H23N3O3S3 and a molecular weight of 389.57 g/mol. Its IUPAC name is ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID504141
Molecular FormulaC15H23N3O3S3
Molecular Weight389.57 g/mol
Exact Mass389.09
IUPAC Nameethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(C)SC(=S)N(CC)CC)n1
InChIInChI=1S/C15H23N3O3S3/c1-5-18(6-2)15(22)24-10(4)13(20)17-14-16-11(9-23-14)8-12(19)21-7-3/h9-10H,5-8H2,1-4H3,(H,16,17,20)
InChIKeyIYQVDXLKWLTQMC-UHFFFAOYSA-N
XLogP2.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 104454
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CID 470180
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CID 6470921
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CID 3145085
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CID 2253148
CID 2253148
CID 732359
CID 732359
CID 787338
CID 787338
CID 1717182
CID 1717182
CID 3239750
CID 3239750
CID 24979058
CID 24979058
CID 6464413
CID 6464413
CID 2324658
CID 2324658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate (CID 504141) is ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(C)SC(=S)N(CC)CC)n1.
What is the InChIKey of ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IYQVDXLKWLTQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S3/c1-5-18(6-2)15(22)24-10(4)13(20)17-14-16-11(9-23-14)8-12(19)21-7-3/h9-10H,5-8H2,1-4H3,(H,16,17,20).
What are the key properties of ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 389.57 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 504141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).