ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate

C9H11N3O4S2 — CID 2804630

IUPACethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate
SMILESCCOC(=O)CSC(=O)NC(=O)c1snnc1C
InChIInChI=1S/C9H11N3O4S2/c1-3-16-6(13)4-17-9(15)10-8(14)7-5(2)11-12-18-7/h3-4H2,1-2H3,(H,10,14,15)
InChIKeyDLHWRCDRWUGTRZ-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.99
Rot. Bonds4

About ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate

ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate (PubChem CID 2804630) has the molecular formula C9H11N3O4S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate
PubChem CID2804630
Molecular FormulaC9H11N3O4S2
Molecular Weight289.34 g/mol
Exact Mass289.02
IUPAC Nameethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate
SMILESCCOC(=O)CSC(=O)NC(=O)c1snnc1C
InChIInChI=1S/C9H11N3O4S2/c1-3-16-6(13)4-17-9(15)10-8(14)7-5(2)11-12-18-7/h3-4H2,1-2H3,(H,10,14,15)
InChIKeyDLHWRCDRWUGTRZ-UHFFFAOYSA-N
XLogP0.99
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate (CID 2804630) is ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate is CCOC(=O)CSC(=O)NC(=O)c1snnc1C.
What is the InChIKey of ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate?
The InChIKey is DLHWRCDRWUGTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S2/c1-3-16-6(13)4-17-9(15)10-8(14)7-5(2)11-12-18-7/h3-4H2,1-2H3,(H,10,14,15).
What are the key properties of ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate?
ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate has a molecular weight of 289.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylthiadiazole-5-carbonyl)carbamoylsulfanyl]acetate is sourced from PubChem (CID 2804630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).