(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate

C5H5NO3S2 — CID 123502449

IUPAC(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate
SMILESO=COCn1c(O)csc1=S
InChIInChI=1S/C5H5NO3S2/c7-3-9-2-6-4(8)1-11-5(6)10/h1,3,8H,2H2
InChIKeyUQWJIXVZEHRLRX-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.12
Rot. Bonds3

About (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate

(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate (PubChem CID 123502449) has the molecular formula C5H5NO3S2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate.

Molecular Properties

Compound Name(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate
PubChem CID123502449
Molecular FormulaC5H5NO3S2
Molecular Weight191.23 g/mol
Exact Mass190.97
IUPAC Name(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate
SMILESO=COCn1c(O)csc1=S
InChIInChI=1S/C5H5NO3S2/c7-3-9-2-6-4(8)1-11-5(6)10/h1,3,8H,2H2
InChIKeyUQWJIXVZEHRLRX-UHFFFAOYSA-N
XLogP1.12
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde
CID 57105420
Methyl 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 57202343

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate?
The IUPAC name of (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate (CID 123502449) is (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate.
What is the SMILES notation for (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate?
The canonical SMILES for (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate is O=COCn1c(O)csc1=S.
What is the InChIKey of (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate?
The InChIKey is UQWJIXVZEHRLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S2/c7-3-9-2-6-4(8)1-11-5(6)10/h1,3,8H,2H2.
What are the key properties of (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate?
(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate has a molecular weight of 191.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate is sourced from PubChem (CID 123502449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).