ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate

C15H16N2O3S2 — CID 7120762

IUPACethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N\C(=O)/C=C/c2cccs2)n(C)c1C
InChIInChI=1S/C15H16N2O3S2/c1-4-20-14(19)13-10(2)17(3)15(22-13)16-12(18)8-7-11-6-5-9-21-11/h5-9H,4H2,1-3H3/b8-7+,16-15-
InChIKeyLPOWYXYPLKOSCV-IMNGKGHESA-N
MW336.44 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate

ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate (PubChem CID 7120762) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
PubChem CID7120762
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Nameethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N\C(=O)/C=C/c2cccs2)n(C)c1C
InChIInChI=1S/C15H16N2O3S2/c1-4-20-14(19)13-10(2)17(3)15(22-13)16-12(18)8-7-11-6-5-9-21-11/h5-9H,4H2,1-3H3/b8-7+,16-15-
InChIKeyLPOWYXYPLKOSCV-IMNGKGHESA-N
XLogP2.77
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4157826
ethyl 2-acetylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5057306
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4670195
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5122885
(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448
ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 78706665
ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40996770
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate
CID 101446621

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate (CID 7120762) is ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N\C(=O)/C=C/c2cccs2)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate?
The InChIKey is LPOWYXYPLKOSCV-IMNGKGHESA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-4-20-14(19)13-10(2)17(3)15(22-13)16-12(18)8-7-11-6-5-9-21-11/h5-9H,4H2,1-3H3/b8-7+,16-15-.
What are the key properties of ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7120762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).