(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C11H10N2O3S3 — CID 2140441

IUPAC(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])s2)SC1=S
InChIInChI=1S/C11H10N2O3S3/c1-6(2)12-10(14)8(19-11(12)17)5-7-3-4-9(18-7)13(15)16/h3-6H,1-2H3/b8-5-
InChIKeyLAWRJNCAVJNOJM-YVMONPNESA-N
MW314.41 g/mol
LogP3.27
Rot. Bonds3

About (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2140441) has the molecular formula C11H10N2O3S3 and a molecular weight of 314.41 g/mol. Its IUPAC name is (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2140441
Molecular FormulaC11H10N2O3S3
Molecular Weight314.41 g/mol
Exact Mass313.99
IUPAC Name(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])s2)SC1=S
InChIInChI=1S/C11H10N2O3S3/c1-6(2)12-10(14)8(19-11(12)17)5-7-3-4-9(18-7)13(15)16/h3-6H,1-2H3/b8-5-
InChIKeyLAWRJNCAVJNOJM-YVMONPNESA-N
XLogP3.27
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2140441) is (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])s2)SC1=S.
What is the InChIKey of (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LAWRJNCAVJNOJM-YVMONPNESA-N. The full InChI is InChI=1S/C11H10N2O3S3/c1-6(2)12-10(14)8(19-11(12)17)5-7-3-4-9(18-7)13(15)16/h3-6H,1-2H3/b8-5-.
What are the key properties of (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2140441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).