ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate

C12H14N2O3S — CID 829626

IUPACethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate
SMILES[H]/N=c1\sc(C(=O)OCC)c(C)n1Cc1ccco1
InChIInChI=1S/C12H14N2O3S/c1-3-16-11(15)10-8(2)14(12(13)18-10)7-9-5-4-6-17-9/h4-6,13H,3,7H2,1-2H3/b13-12-
InChIKeyPKFPCQTUJYLAAY-SEYXRHQNSA-N
MW266.32 g/mol
LogP2.16
Rot. Bonds4

About ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate

ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 829626) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID829626
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Nameethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate
SMILES[H]/N=c1\sc(C(=O)OCC)c(C)n1Cc1ccco1
InChIInChI=1S/C12H14N2O3S/c1-3-16-11(15)10-8(2)14(12(13)18-10)7-9-5-4-6-17-9/h4-6,13H,3,7H2,1-2H3/b13-12-
InChIKeyPKFPCQTUJYLAAY-SEYXRHQNSA-N
XLogP2.16
TPSA68.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate (CID 829626) is ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate is [H]/N=c1\sc(C(=O)OCC)c(C)n1Cc1ccco1.
What is the InChIKey of ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PKFPCQTUJYLAAY-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-16-11(15)10-8(2)14(12(13)18-10)7-9-5-4-6-17-9/h4-6,13H,3,7H2,1-2H3/b13-12-.
What are the key properties of ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-ylmethyl)-2-imino-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 829626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).