3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid

C9H9NO3S — CID 163898620

IUPAC3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid
SMILESCC(O)=C(C=Nc1cccs1)C(=O)O
InChIInChI=1S/C9H9NO3S/c1-6(11)7(9(12)13)5-10-8-3-2-4-14-8/h2-5,11H,1H3,(H,12,13)
InChIKeyCHSUOJWWFVSGQN-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.37
Rot. Bonds3

About 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid

3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid (PubChem CID 163898620) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid
PubChem CID163898620
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid
SMILESCC(O)=C(C=Nc1cccs1)C(=O)O
InChIInChI=1S/C9H9NO3S/c1-6(11)7(9(12)13)5-10-8-3-2-4-14-8/h2-5,11H,1H3,(H,12,13)
InChIKeyCHSUOJWWFVSGQN-UHFFFAOYSA-N
XLogP2.37
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-N-thiophen-2-ylmethanimine
CID 163586677
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
acetic acid;2-bromothiophene
CID 175516450
3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten
CID 147325545
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
(E)-dithiophen-2-yldiazene
CID 22616869
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
CID 88503797
[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
CID 136666146
(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one
CID 137203178

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid?
The IUPAC name of 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid (CID 163898620) is 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid.
What is the SMILES notation for 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid?
The canonical SMILES for 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid is CC(O)=C(C=Nc1cccs1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid?
The InChIKey is CHSUOJWWFVSGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6(11)7(9(12)13)5-10-8-3-2-4-14-8/h2-5,11H,1H3,(H,12,13).
What are the key properties of 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid?
3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid has a molecular weight of 211.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid is sourced from PubChem (CID 163898620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).