ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C14H19N5O3S2 — CID 18139411

IUPACethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCc1n[nH]c(=S)n1CC(=O)Nc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C14H19N5O3S2/c1-3-5-10-17-18-14(23)19(10)7-11(20)16-13-15-9(8-24-13)6-12(21)22-4-2/h8H,3-7H2,1-2H3,(H,18,23)(H,15,16,20)
InChIKeyAGNPYZQHWCOXDK-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.09
Rot. Bonds8

About ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 18139411) has the molecular formula C14H19N5O3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID18139411
Molecular FormulaC14H19N5O3S2
Molecular Weight369.47 g/mol
Exact Mass369.09
IUPAC Nameethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCc1n[nH]c(=S)n1CC(=O)Nc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C14H19N5O3S2/c1-3-5-10-17-18-14(23)19(10)7-11(20)16-13-15-9(8-24-13)6-12(21)22-4-2/h8H,3-7H2,1-2H3,(H,18,23)(H,15,16,20)
InChIKeyAGNPYZQHWCOXDK-UHFFFAOYSA-N
XLogP2.09
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 24648463
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18130035
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30186655
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7748208
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-(3-propoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62715817
ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 39149039
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19521289
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 18139411) is ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCCc1n[nH]c(=S)n1CC(=O)Nc1nc(CC(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is AGNPYZQHWCOXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S2/c1-3-5-10-17-18-14(23)19(10)7-11(20)16-13-15-9(8-24-13)6-12(21)22-4-2/h8H,3-7H2,1-2H3,(H,18,23)(H,15,16,20).
What are the key properties of ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 369.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18139411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).