(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H14N2O3S2 — CID 2145771

IUPAC(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C14H14N2O3S2/c1-9(2)8-15-13(17)12(21-14(15)20)7-10-3-5-11(6-4-10)16(18)19/h3-7,9H,8H2,1-2H3/b12-7-
InChIKeyXPYYBTGJHGPTBV-GHXNOFRVSA-N
MW322.41 g/mol
LogP3.45
Rot. Bonds4

About (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2145771) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2145771
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C14H14N2O3S2/c1-9(2)8-15-13(17)12(21-14(15)20)7-10-3-5-11(6-4-10)16(18)19/h3-7,9H,8H2,1-2H3/b12-7-
InChIKeyXPYYBTGJHGPTBV-GHXNOFRVSA-N
XLogP3.45
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2145771) is (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S.
What is the InChIKey of (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XPYYBTGJHGPTBV-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-9(2)8-15-13(17)12(21-14(15)20)7-10-3-5-11(6-4-10)16(18)19/h3-7,9H,8H2,1-2H3/b12-7-.
What are the key properties of (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 322.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2145771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).