2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid

C15H16N2O2S — CID 54037813

IUPAC2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccn(C2CCc3ccccc3C2)c1=S
InChIInChI=1S/C15H16N2O2S/c18-14(19)10-16-7-8-17(15(16)20)13-6-5-11-3-1-2-4-12(11)9-13/h1-4,7-8,13H,5-6,9-10H2,(H,18,19)
InChIKeyLKFGELMGUOFBSO-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.83
Rot. Bonds3

About 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid

2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid (PubChem CID 54037813) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid
PubChem CID54037813
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccn(C2CCc3ccccc3C2)c1=S
InChIInChI=1S/C15H16N2O2S/c18-14(19)10-16-7-8-17(15(16)20)13-6-5-11-3-1-2-4-12(11)9-13/h1-4,7-8,13H,5-6,9-10H2,(H,18,19)
InChIKeyLKFGELMGUOFBSO-UHFFFAOYSA-N
XLogP2.83
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]methyl]pyridine-2-carboxylic acid
CID 19699341
2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]acetic acid
CID 56701450
4-bromo-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrole-2-carboxylic acid
CID 114604990
3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propanoic acid
CID 65059978
3-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid
CID 130275617
2-[[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine-1-carbonyl]amino]acetic acid
CID 126434125
1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987
4-chloro-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168687046
2-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
CID 129362346
1-[2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 56883257
2-[3-[1-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]imidazol-2-yl]phenoxy]acetamide
CID 95873148
2-(4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl)acetic acid
CID 22661460

Frequently Asked Questions

What is the IUPAC name of 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid (CID 54037813) is 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid is O=C(O)Cn1ccn(C2CCc3ccccc3C2)c1=S.
What is the InChIKey of 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid?
The InChIKey is LKFGELMGUOFBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-14(19)10-16-7-8-17(15(16)20)13-6-5-11-3-1-2-4-12(11)9-13/h1-4,7-8,13H,5-6,9-10H2,(H,18,19).
What are the key properties of 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid?
2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-sulfanylidene-3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-1-yl]acetic acid is sourced from PubChem (CID 54037813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).