ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate

C6H5ClINO2S — CID 170218980

IUPACethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(I)nc1Cl
InChIInChI=1S/C6H5ClINO2S/c1-2-11-5(10)3-4(7)9-6(8)12-3/h2H2,1H3
InChIKeyPPFNUBJGNVSTKJ-UHFFFAOYSA-N
MW317.54 g/mol
LogP2.58
Rot. Bonds2

About ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate

ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate (PubChem CID 170218980) has the molecular formula C6H5ClINO2S and a molecular weight of 317.54 g/mol. Its IUPAC name is ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate
PubChem CID170218980
Molecular FormulaC6H5ClINO2S
Molecular Weight317.54 g/mol
Exact Mass316.88
IUPAC Nameethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(I)nc1Cl
InChIInChI=1S/C6H5ClINO2S/c1-2-11-5(10)3-4(7)9-6(8)12-3/h2H2,1H3
InChIKeyPPFNUBJGNVSTKJ-UHFFFAOYSA-N
XLogP2.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate (CID 170218980) is ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(I)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate?
The InChIKey is PPFNUBJGNVSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClINO2S/c1-2-11-5(10)3-4(7)9-6(8)12-3/h2H2,1H3.
What are the key properties of ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate?
ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate has a molecular weight of 317.54 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170218980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).