ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C14H19N3O3S3 — CID 504132

IUPACethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCCC2)n1
InChIInChI=1S/C14H19N3O3S3/c1-2-20-12(19)7-10-8-22-13(15-10)16-11(18)9-23-14(21)17-5-3-4-6-17/h8H,2-7,9H2,1H3,(H,15,16,18)
InChIKeyQGZZQDWVWCWFCW-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 504132) has the molecular formula C14H19N3O3S3 and a molecular weight of 373.53 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID504132
Molecular FormulaC14H19N3O3S3
Molecular Weight373.53 g/mol
Exact Mass373.06
IUPAC Nameethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCCC2)n1
InChIInChI=1S/C14H19N3O3S3/c1-2-20-12(19)7-10-8-22-13(15-10)16-11(18)9-23-14(21)17-5-3-4-6-17/h8H,2-7,9H2,1H3,(H,15,16,18)
InChIKeyQGZZQDWVWCWFCW-UHFFFAOYSA-N
XLogP2.30
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.30
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

Ethyl 2-(2-chloroacetamido)-4-thiazoleacetate
CID 470180
Ethyl {2-[(4-morpholinylacetyl)amino]-1,3-thiazol-4-yl}acetate
CID 6470921
Ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145085
Ethyl [2-(butanoylamino)-1,3-thiazol-4-yl]acetate
CID 2253148
{2-[2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 649943
Ethyl {2-[(2,2-dimethylpropanoyl)amino]-1,3-thiazol-4-yl}acetate
CID 732359
[2-(2,2-Dimethyl-butyrylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 787338
ethyl (2-{[(3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 3239750
Ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 24979058
Ethyl (2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 6464413
4-Thiazoleacetic acid, 2-(dimethylamino)-, ethyl ester
CID 2324658
2-[[2-(1-Piperidinyl)acetyl]amino]-4-carbethoxymethylthiazol e
CID 6468523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 504132) is ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCCC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is QGZZQDWVWCWFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S3/c1-2-20-12(19)7-10-8-22-13(15-10)16-11(18)9-23-14(21)17-5-3-4-6-17/h8H,2-7,9H2,1H3,(H,15,16,18).
What are the key properties of ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 373.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 504132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).