3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid

C16H12N2O8S2 — CID 72654419

IUPAC3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid
SMILESO=C(O)CCCN1C(=O)C(=CC(=O)c2cccc(C(=O)O)c2[N+](=O)[O-])SC1=S
InChIInChI=1S/C16H12N2O8S2/c19-10(8-3-1-4-9(15(23)24)13(8)18(25)26)7-11-14(22)17(16(27)28-11)6-2-5-12(20)21/h1,3-4,7H,2,5-6H2,(H,20,21)(H,23,24)
InChIKeyXVBANWSZARFBSZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.08
Rot. Bonds8

About 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid

3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid (PubChem CID 72654419) has the molecular formula C16H12N2O8S2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid
PubChem CID72654419
Molecular FormulaC16H12N2O8S2
Molecular Weight424.41 g/mol
Exact Mass424.00
IUPAC Name3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid
SMILESO=C(O)CCCN1C(=O)C(=CC(=O)c2cccc(C(=O)O)c2[N+](=O)[O-])SC1=S
InChIInChI=1S/C16H12N2O8S2/c19-10(8-3-1-4-9(15(23)24)13(8)18(25)26)7-11-14(22)17(16(27)28-11)6-2-5-12(20)21/h1,3-4,7H,2,5-6H2,(H,20,21)(H,23,24)
InChIKeyXVBANWSZARFBSZ-UHFFFAOYSA-N
XLogP2.08
TPSA155.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid?
The IUPAC name of 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid (CID 72654419) is 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid?
The canonical SMILES for 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid is O=C(O)CCCN1C(=O)C(=CC(=O)c2cccc(C(=O)O)c2[N+](=O)[O-])SC1=S.
What is the InChIKey of 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid?
The InChIKey is XVBANWSZARFBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8S2/c19-10(8-3-1-4-9(15(23)24)13(8)18(25)26)7-11-14(22)17(16(27)28-11)6-2-5-12(20)21/h1,3-4,7H,2,5-6H2,(H,20,21)(H,23,24).
What are the key properties of 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid?
3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid has a molecular weight of 424.41 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid is sourced from PubChem (CID 72654419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).