methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate

C15H16N2O3S2 — CID 140560336

IUPACmethyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1csc(C=CC2(NC(C)=O)NC=CS2)c1
InChIInChI=1S/C15H16N2O3S2/c1-11(18)17-15(16-7-8-22-15)6-5-13-9-12(10-21-13)3-4-14(19)20-2/h3-10,16H,1-2H3,(H,17,18)/b4-3+,6-5?
InChIKeyPNXAJRABQHZGMD-WAVJCGAHSA-N
MW336.44 g/mol
LogP2.55
Rot. Bonds5

About methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate

methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate (PubChem CID 140560336) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate
PubChem CID140560336
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Namemethyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1csc(C=CC2(NC(C)=O)NC=CS2)c1
InChIInChI=1S/C15H16N2O3S2/c1-11(18)17-15(16-7-8-22-15)6-5-13-9-12(10-21-13)3-4-14(19)20-2/h3-10,16H,1-2H3,(H,17,18)/b4-3+,6-5?
InChIKeyPNXAJRABQHZGMD-WAVJCGAHSA-N
XLogP2.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(5-acetylthiophen-3-yl)prop-2-enoate
CID 155466575
methyl (E)-3-(5-carbamoylthiophen-3-yl)prop-2-enoate
CID 167065475
methyl 3-(4-acetylthiophen-2-yl)prop-2-enoate
CID 175475240
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-pyridin-4-ylthiophen-2-yl)prop-2-enoate
CID 23390270
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenediazonium
CID 46909770
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate (CID 140560336) is methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate is COC(=O)/C=C/c1csc(C=CC2(NC(C)=O)NC=CS2)c1.
What is the InChIKey of methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate?
The InChIKey is PNXAJRABQHZGMD-WAVJCGAHSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-11(18)17-15(16-7-8-22-15)6-5-13-9-12(10-21-13)3-4-14(19)20-2/h3-10,16H,1-2H3,(H,17,18)/b4-3+,6-5?.
What are the key properties of methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate?
methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate has a molecular weight of 336.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[2-(2-acetamido-3H-1,3-thiazol-2-yl)ethenyl]thiophen-3-yl]prop-2-enoate is sourced from PubChem (CID 140560336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).