ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate

C7H9NO3S2 — CID 54082984

IUPACethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(O)csc1=S
InChIInChI=1S/C7H9NO3S2/c1-2-11-6(10)3-8-5(9)4-13-7(8)12/h4,9H,2-3H2,1H3
InChIKeyMOKVPVQINUHIRZ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.55
Rot. Bonds3

About ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate

ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate (PubChem CID 54082984) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
PubChem CID54082984
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Nameethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(O)csc1=S
InChIInChI=1S/C7H9NO3S2/c1-2-11-6(10)3-8-5(9)4-13-7(8)12/h4,9H,2-3H2,1H3
InChIKeyMOKVPVQINUHIRZ-UHFFFAOYSA-N
XLogP1.55
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetic acid
CID 53949702
Delta4-Thiazolin-3-yl-essigsaureathylester
CID 129630105
4-Amino-3-ethoxycarbonylmethyl-thiazolin-2-thione
CID 129648316
Methyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
CID 54237991
3-(2-Ethoxyethyl)-4-hydroxy-1,3-thiazole-2-thione
CID 54551323
Ethyl 2-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)acetate
CID 57081367
2-(4-Hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)ethyl acetate
CID 57234222
[2-(4-Hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
CID 123483379
Ethyl 2-(2-sulfanylidene-1,3-thiazol-3-yl)acetate
CID 151917928

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate (CID 54082984) is ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate is CCOC(=O)Cn1c(O)csc1=S.
What is the InChIKey of ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The InChIKey is MOKVPVQINUHIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S2/c1-2-11-6(10)3-8-5(9)4-13-7(8)12/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate has a molecular weight of 219.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 54082984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).