ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

C15H15IN2O3S — CID 4215761

IUPACethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccccc2I)n(C)c1C
InChIInChI=1S/C15H15IN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-7-5-6-8-11(10)16/h5-8H,4H2,1-3H3/b17-15+
InChIKeyJSDOPJLBZPLDQJ-BMRADRMJSA-N
MW430.27 g/mol
LogP2.92
Rot. Bonds3

About ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 4215761) has the molecular formula C15H15IN2O3S and a molecular weight of 430.27 g/mol. Its IUPAC name is ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID4215761
Molecular FormulaC15H15IN2O3S
Molecular Weight430.27 g/mol
Exact Mass429.98
IUPAC Nameethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccccc2I)n(C)c1C
InChIInChI=1S/C15H15IN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-7-5-6-8-11(10)16/h5-8H,4H2,1-3H3/b17-15+
InChIKeyJSDOPJLBZPLDQJ-BMRADRMJSA-N
XLogP2.92
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 4215761) is ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2ccccc2I)n(C)c1C.
What is the InChIKey of ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is JSDOPJLBZPLDQJ-BMRADRMJSA-N. The full InChI is InChI=1S/C15H15IN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-7-5-6-8-11(10)16/h5-8H,4H2,1-3H3/b17-15+.
What are the key properties of ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 430.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-iodobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4215761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).