3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide

C19H14ClN3O4S2 — CID 5350674

IUPAC3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN3O4S2/c20-15-4-2-1-3-12(15)11-16-18(25)22(19(28)29-16)10-9-17(24)21-13-5-7-14(8-6-13)23(26)27/h1-8,11H,9-10H2,(H,21,24)/b16-11-
InChIKeyUMCJCWDCMOSYKD-WJDWOHSUSA-N
MW447.93 g/mol
LogP4.48
Rot. Bonds6

About 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide

3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 5350674) has the molecular formula C19H14ClN3O4S2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
PubChem CID5350674
Molecular FormulaC19H14ClN3O4S2
Molecular Weight447.93 g/mol
Exact Mass447.01
IUPAC Name3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN3O4S2/c20-15-4-2-1-3-12(15)11-16-18(25)22(19(28)29-16)10-9-17(24)21-13-5-7-14(8-6-13)23(26)27/h1-8,11H,9-10H2,(H,21,24)/b16-11-
InChIKeyUMCJCWDCMOSYKD-WJDWOHSUSA-N
XLogP4.48
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide (CID 5350674) is 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide is O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is UMCJCWDCMOSYKD-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14ClN3O4S2/c20-15-4-2-1-3-12(15)11-16-18(25)22(19(28)29-16)10-9-17(24)21-13-5-7-14(8-6-13)23(26)27/h1-8,11H,9-10H2,(H,21,24)/b16-11-.
What are the key properties of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide?
3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 447.93 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 5350674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).