3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten

C9H9NO4SW2 — CID 147325545

IUPAC3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten
SMILESCc1ccsc1N=CC(C(=O)O)=C(O)O.[W].[W]
InChIInChI=1S/C9H9NO4S.2W/c1-5-2-3-15-7(5)10-4-6(8(11)12)9(13)14;;/h2-4,11-12H,1H3,(H,13,14);;
InChIKeyBBKFNVGZIFGMTJ-UHFFFAOYSA-N
MW594.92 g/mol
LogP2.17
Rot. Bonds3

About 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten

3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten (PubChem CID 147325545) has the molecular formula C9H9NO4SW2 and a molecular weight of 594.92 g/mol. Its IUPAC name is 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten.

Molecular Properties

Compound Name3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten
PubChem CID147325545
Molecular FormulaC9H9NO4SW2
Molecular Weight594.92 g/mol
Exact Mass594.93
IUPAC Name3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten
SMILESCc1ccsc1N=CC(C(=O)O)=C(O)O.[W].[W]
InChIInChI=1S/C9H9NO4S.2W/c1-5-2-3-15-7(5)10-4-6(8(11)12)9(13)14;;/h2-4,11-12H,1H3,(H,13,14);;
InChIKeyBBKFNVGZIFGMTJ-UHFFFAOYSA-N
XLogP2.17
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.92
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(3-methylthiophen-2-yl)propan-1-imine
CID 173487422
3-hydroxy-2-(thiophen-2-yliminomethyl)but-2-enoic acid
CID 163898620
methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate
CID 135532942
1-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 83957669
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid
CID 116866302
(E)-3-(3-methylthiophen-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343993
tert-butyl-[(E)-(3-methylthiophen-2-yl)methylideneamino]carbamic acid
CID 88622581
(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl chloride
CID 13100384
2-(3-methylthiophen-2-yl)-2-oxoacetamide
CID 116924521
2-chloro-5-[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]benzoic acid
CID 6049630
2-(3-methylthiophen-2-yl)butanoic acid
CID 79991313

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten?
The IUPAC name of 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten (CID 147325545) is 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten.
What is the SMILES notation for 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten?
The canonical SMILES for 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten is Cc1ccsc1N=CC(C(=O)O)=C(O)O.[W].[W].
What is the InChIKey of 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten?
The InChIKey is BBKFNVGZIFGMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S.2W/c1-5-2-3-15-7(5)10-4-6(8(11)12)9(13)14;;/h2-4,11-12H,1H3,(H,13,14);;.
What are the key properties of 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten?
3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten has a molecular weight of 594.92 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-[(3-methylthiophen-2-yl)iminomethyl]prop-2-enoic acid;tungsten is sourced from PubChem (CID 147325545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).