ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate

C17H16N2O4S — CID 8718097

IUPACethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cc3ccccc3o2)n(C)c1C
InChIInChI=1S/C17H16N2O4S/c1-4-22-16(21)14-10(2)19(3)17(24-14)18-15(20)13-9-11-7-5-6-8-12(11)23-13/h5-9H,4H2,1-3H3/b18-17+
InChIKeyHWOZJFWYAAXRBO-ISLYRVAYSA-N
MW344.39 g/mol
LogP3.06
Rot. Bonds3

About ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 8718097) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID8718097
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Nameethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cc3ccccc3o2)n(C)c1C
InChIInChI=1S/C17H16N2O4S/c1-4-22-16(21)14-10(2)19(3)17(24-14)18-15(20)13-9-11-7-5-6-8-12(11)23-13/h5-9H,4H2,1-3H3/b18-17+
InChIKeyHWOZJFWYAAXRBO-ISLYRVAYSA-N
XLogP3.06
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate
CID 16798566
ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5122885
ethyl 3,4-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-thiazole-5-carboxylate
CID 3608556
ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
ethyl 2-acetylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5057306
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40700184
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 16851337
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615
methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700215
ethyl 2-[5-(1-benzofuran-2-yl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66644957
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3595597
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 8718097) is ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2cc3ccccc3o2)n(C)c1C.
What is the InChIKey of ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is HWOZJFWYAAXRBO-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-4-22-16(21)14-10(2)19(3)17(24-14)18-15(20)13-9-11-7-5-6-8-12(11)23-13/h5-9H,4H2,1-3H3/b18-17+.
What are the key properties of ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8718097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).