ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate

C10H8ClNO3S — CID 15512225

IUPACethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(=S)oc12
InChIInChI=1S/C10H8ClNO3S/c1-2-14-9(13)6-3-5(11)4-7-8(6)15-10(16)12-7/h3-4H,2H2,1H3,(H,12,16)
InChIKeyRGNSHIQRQBHJNL-UHFFFAOYSA-N
MW257.70 g/mol
LogP3.32
Rot. Bonds2

About ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate

ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate (PubChem CID 15512225) has the molecular formula C10H8ClNO3S and a molecular weight of 257.70 g/mol. Its IUPAC name is ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate
PubChem CID15512225
Molecular FormulaC10H8ClNO3S
Molecular Weight257.70 g/mol
Exact Mass256.99
IUPAC Nameethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(=S)oc12
InChIInChI=1S/C10H8ClNO3S/c1-2-14-9(13)6-3-5(11)4-7-8(6)15-10(16)12-7/h3-4H,2H2,1H3,(H,12,16)
InChIKeyRGNSHIQRQBHJNL-UHFFFAOYSA-N
XLogP3.32
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate?
The IUPAC name of ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate (CID 15512225) is ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate is CCOC(=O)c1cc(Cl)cc2[nH]c(=S)oc12.
What is the InChIKey of ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate?
The InChIKey is RGNSHIQRQBHJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3S/c1-2-14-9(13)6-3-5(11)4-7-8(6)15-10(16)12-7/h3-4H,2H2,1H3,(H,12,16).
What are the key properties of ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate?
ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate has a molecular weight of 257.70 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 15512225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).