3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

C15H10N2O4S — CID 140534484

IUPAC3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S1
InChIInChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7+
InChIKeyVGCYMHSDDYOPIT-KPKJPENVSA-N
MW314.32 g/mol
LogP2.78
Rot. Bonds3

About 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 140534484) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID140534484
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1/NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S1
InChIInChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7+
InChIKeyVGCYMHSDDYOPIT-KPKJPENVSA-N
XLogP2.78
TPSA103.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 140534484) is 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is [H]/N=C1/NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S1.
What is the InChIKey of 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is VGCYMHSDDYOPIT-KPKJPENVSA-N. The full InChI is InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7+.
What are the key properties of 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 314.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 140534484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).