3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid

C16H12N2O3S2 — CID 127044288

IUPAC3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=N\c2cccc(C(=O)O)c2)S/C1=C\c1cccs1
InChIInChI=1S/C16H12N2O3S2/c1-18-13(9-12-6-3-7-22-12)23-14(15(18)19)17-11-5-2-4-10(8-11)16(20)21/h2-9H,1H3,(H,20,21)/b13-9-,17-14+
InChIKeyVBPSZFDFUSKGPE-AAVKHIBOSA-N
MW344.42 g/mol
LogP3.68
Rot. Bonds3

About 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid

3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid (PubChem CID 127044288) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid
PubChem CID127044288
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=N\c2cccc(C(=O)O)c2)S/C1=C\c1cccs1
InChIInChI=1S/C16H12N2O3S2/c1-18-13(9-12-6-3-7-22-12)23-14(15(18)19)17-11-5-2-4-10(8-11)16(20)21/h2-9H,1H3,(H,20,21)/b13-9-,17-14+
InChIKeyVBPSZFDFUSKGPE-AAVKHIBOSA-N
XLogP3.68
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid (CID 127044288) is 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid is CN1C(=O)/C(=N\c2cccc(C(=O)O)c2)S/C1=C\c1cccs1.
What is the InChIKey of 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid?
The InChIKey is VBPSZFDFUSKGPE-AAVKHIBOSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c1-18-13(9-12-6-3-7-22-12)23-14(15(18)19)17-11-5-2-4-10(8-11)16(20)21/h2-9H,1H3,(H,20,21)/b13-9-,17-14+.
What are the key properties of 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid?
3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid has a molecular weight of 344.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z)-3-methyl-4-oxo-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]amino]benzoic acid is sourced from PubChem (CID 127044288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).