ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid

C7H8N2O4S2 — CID 150084977

IUPACethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid
SMILESCCOC(=O)SN(C(=O)O)c1nccs1
InChIInChI=1S/C7H8N2O4S2/c1-2-13-7(12)15-9(6(10)11)5-8-3-4-14-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyDSAPFBDZCGCWTF-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.43
Rot. Bonds2

About ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid

ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid (PubChem CID 150084977) has the molecular formula C7H8N2O4S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid.

Molecular Properties

Compound Nameethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid
PubChem CID150084977
Molecular FormulaC7H8N2O4S2
Molecular Weight248.28 g/mol
Exact Mass247.99
IUPAC Nameethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid
SMILESCCOC(=O)SN(C(=O)O)c1nccs1
InChIInChI=1S/C7H8N2O4S2/c1-2-13-7(12)15-9(6(10)11)5-8-3-4-14-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyDSAPFBDZCGCWTF-UHFFFAOYSA-N
XLogP2.43
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid?
The IUPAC name of ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid (CID 150084977) is ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid.
What is the SMILES notation for ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid?
The canonical SMILES for ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid is CCOC(=O)SN(C(=O)O)c1nccs1.
What is the InChIKey of ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid?
The InChIKey is DSAPFBDZCGCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S2/c1-2-13-7(12)15-9(6(10)11)5-8-3-4-14-5/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid?
ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid has a molecular weight of 248.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonylsulfanyl(1,3-thiazol-2-yl)carbamic acid is sourced from PubChem (CID 150084977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).