4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

C13H8ClN2O4S2- — CID 7031718

About 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate (PubChem CID 7031718) has the molecular formula C13H8ClN2O4S2- and a molecular weight of 355.80 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate.

Molecular Properties

• Compound Name: 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
• PubChem CID: 7031718
• Molecular Formula: C13H8ClN2O4S2-
• Molecular Weight: 355.80 g/mol
• Exact Mass: 354.96
• IUPAC Name: 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
• SMILES: C=CCN1C(=O)C(=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])SC1=S
• InChI: InChI=1S/C13H9ClN2O4S2/c1-2-3-15-12(18)10(22-13(15)21)5-7-4-8(14)6-9(11(7)17)16(19)20/h2,4-6,17H,1,3H2/p-1
• InChIKey: RUTURBIOEMKCSV-UHFFFAOYSA-M
• XLogP: 2.71
• TPSA: 86.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.80
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?

The IUPAC name of 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate (CID 7031718) is 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate.

What is the SMILES notation for 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?

The canonical SMILES for 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate is C=CCN1C(=O)C(=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])SC1=S.

What is the InChIKey of 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?

The InChIKey is RUTURBIOEMKCSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9ClN2O4S2/c1-2-3-15-12(18)10(22-13(15)21)5-7-4-8(14)6-9(11(7)17)16(19)20/h2,4-6,17H,1,3H2/p-1.

What are the key properties of 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?

4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate has a molecular weight of 355.80 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate is sourced from PubChem (CID 7031718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).