3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid

C15H14N2O3S2 — CID 173025649

IUPAC3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=O)Nc1nc(C=Cc2csc(C=C(C)C(=O)O)c2)cs1
InChIInChI=1S/C15H14N2O3S2/c1-9(14(19)20)5-13-6-11(7-21-13)3-4-12-8-22-15(17-12)16-10(2)18/h3-8H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyUXIGHAVVLARZQT-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid

3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid (PubChem CID 173025649) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid
PubChem CID173025649
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC Name3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=O)Nc1nc(C=Cc2csc(C=C(C)C(=O)O)c2)cs1
InChIInChI=1S/C15H14N2O3S2/c1-9(14(19)20)5-13-6-11(7-21-13)3-4-12-8-22-15(17-12)16-10(2)18/h3-8H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyUXIGHAVVLARZQT-UHFFFAOYSA-N
XLogP3.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]acetic acid
CID 87597036
methyl (E)-3-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoate
CID 87853409
4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid
CID 87182657
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729
3-[4-(hydroxymethyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 67030188
(E)-3-(2-fluoro-1,3-thiazol-4-yl)-2-methylprop-2-enoic acid
CID 174347188
(E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 66862826
N-[4-[(E)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]-1,3-thiazol-2-yl]formamide
CID 11725960
tert-butyl N-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]-1,3-thiazol-2-yl]carbamate
CID 164769747
(E)-3-[5-[(E)-2-carboxyprop-1-enyl]thiophen-2-yl]-2-methylprop-2-enoic acid
CID 170873106
N-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 106671767
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]acetamide
CID 47066446

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid (CID 173025649) is 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid is CC(=O)Nc1nc(C=Cc2csc(C=C(C)C(=O)O)c2)cs1.
What is the InChIKey of 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is UXIGHAVVLARZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c1-9(14(19)20)5-13-6-11(7-21-13)3-4-12-8-22-15(17-12)16-10(2)18/h3-8H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid?
3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 334.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]thiophen-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 173025649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).