ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate

C13H10FIN2O4S — CID 145143160

IUPACethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(I)c2)sc1NC(=O)OF
InChIInChI=1S/C13H10FIN2O4S/c1-2-20-12(18)9-11(17-13(19)21-14)22-10(16-9)7-4-3-5-8(15)6-7/h3-6H,2H2,1H3,(H,17,19)
InChIKeyCMRBCTBRBZZVDS-UHFFFAOYSA-N
MW436.20 g/mol
LogP4.02
Rot. Bonds4

About ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate

ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 145143160) has the molecular formula C13H10FIN2O4S and a molecular weight of 436.20 g/mol. Its IUPAC name is ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate
PubChem CID145143160
Molecular FormulaC13H10FIN2O4S
Molecular Weight436.20 g/mol
Exact Mass435.94
IUPAC Nameethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(I)c2)sc1NC(=O)OF
InChIInChI=1S/C13H10FIN2O4S/c1-2-20-12(18)9-11(17-13(19)21-14)22-10(16-9)7-4-3-5-8(15)6-7/h3-6H,2H2,1H3,(H,17,19)
InChIKeyCMRBCTBRBZZVDS-UHFFFAOYSA-N
XLogP4.02
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate (CID 145143160) is ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(I)c2)sc1NC(=O)OF.
What is the InChIKey of ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is CMRBCTBRBZZVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIN2O4S/c1-2-20-12(18)9-11(17-13(19)21-14)22-10(16-9)7-4-3-5-8(15)6-7/h3-6H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 436.20 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(fluorooxycarbonylamino)-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145143160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).