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

C14H21N3O3S3 — CID 504130

IUPACethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N(CC)CC)n1
InChIInChI=1S/C14H21N3O3S3/c1-4-17(5-2)14(21)23-9-11(18)16-13-15-10(8-22-13)7-12(19)20-6-3/h8H,4-7,9H2,1-3H3,(H,15,16,18)
InChIKeyXCRFFNFETPHZAP-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.55
Rot. Bonds8

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

ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 504130) has the molecular formula C14H21N3O3S3 and a molecular weight of 375.54 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID504130
Molecular FormulaC14H21N3O3S3
Molecular Weight375.54 g/mol
Exact Mass375.07
IUPAC Nameethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N(CC)CC)n1
InChIInChI=1S/C14H21N3O3S3/c1-4-17(5-2)14(21)23-9-11(18)16-13-15-10(8-22-13)7-12(19)20-6-3/h8H,4-7,9H2,1-3H3,(H,15,16,18)
InChIKeyXCRFFNFETPHZAP-UHFFFAOYSA-N
XLogP2.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 504130) is ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSC(=S)N(CC)CC)n1.
What is the InChIKey of ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XCRFFNFETPHZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S3/c1-4-17(5-2)14(21)23-9-11(18)16-13-15-10(8-22-13)7-12(19)20-6-3/h8H,4-7,9H2,1-3H3,(H,15,16,18).
What are the key properties of ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 375.54 g/mol, XLogP of 2.55, 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)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 504130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).