3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid

C15H10N2O3S2 — CID 87785925

IUPAC3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid
SMILESO=C1NC(=S)NC1=Cc1ccc(-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C15H10N2O3S2/c18-13-11(16-15(21)17-13)7-10-4-5-12(22-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18,21)
InChIKeySZXCLFBTPBTQQB-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.46
Rot. Bonds3

About 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid

3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid (PubChem CID 87785925) has the molecular formula C15H10N2O3S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid
PubChem CID87785925
Molecular FormulaC15H10N2O3S2
Molecular Weight330.39 g/mol
Exact Mass330.01
IUPAC Name3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid
SMILESO=C1NC(=S)NC1=Cc1ccc(-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C15H10N2O3S2/c18-13-11(16-15(21)17-13)7-10-4-5-12(22-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18,21)
InChIKeySZXCLFBTPBTQQB-UHFFFAOYSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid (CID 87785925) is 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid is O=C1NC(=S)NC1=Cc1ccc(-c2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid?
The InChIKey is SZXCLFBTPBTQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S2/c18-13-11(16-15(21)17-13)7-10-4-5-12(22-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18,21).
What are the key properties of 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid?
3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid has a molecular weight of 330.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 87785925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).