methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate

C13H12N2O3S2 — CID 90675747

IUPACmethyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C13H12N2O3S2/c1-18-11(16)5-2-6-14-12(17)9-8-20-13(15-9)10-4-3-7-19-10/h2-5,7-8H,6H2,1H3,(H,14,17)/b5-2+
InChIKeyAOAIDNVQWHLPPM-GORDUTHDSA-N
MW308.38 g/mol
LogP2.33
Rot. Bonds5

About methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate

methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate (PubChem CID 90675747) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate
PubChem CID90675747
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Namemethyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C13H12N2O3S2/c1-18-11(16)5-2-6-14-12(17)9-8-20-13(15-9)10-4-3-7-19-10/h2-5,7-8H,6H2,1H3,(H,14,17)/b5-2+
InChIKeyAOAIDNVQWHLPPM-GORDUTHDSA-N
XLogP2.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate (CID 90675747) is methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1csc(-c2cccs2)n1.
What is the InChIKey of methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate?
The InChIKey is AOAIDNVQWHLPPM-GORDUTHDSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-18-11(16)5-2-6-14-12(17)9-8-20-13(15-9)10-4-3-7-19-10/h2-5,7-8H,6H2,1H3,(H,14,17)/b5-2+.
What are the key properties of methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate has a molecular weight of 308.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 90675747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).