hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium

C13H16N3O3S2+ — CID 23769622

IUPAChydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium
SMILESCN1C(=S)SC(C)(C)C1[N+](O)=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N3O3S2/c1-13(2)11(14(3)12(20)21-13)15(17)8-9-4-6-10(7-5-9)16(18)19/h4-8,11,17H,1-3H3/q+1
InChIKeyKEIHRYAYSMQGON-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.48
Rot. Bonds3

About hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium

hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium (PubChem CID 23769622) has the molecular formula C13H16N3O3S2+ and a molecular weight of 326.42 g/mol. Its IUPAC name is hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium.

Molecular Properties

Compound Namehydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium
PubChem CID23769622
Molecular FormulaC13H16N3O3S2+
Molecular Weight326.42 g/mol
Exact Mass326.06
IUPAC Namehydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium
SMILESCN1C(=S)SC(C)(C)C1[N+](O)=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N3O3S2/c1-13(2)11(14(3)12(20)21-13)15(17)8-9-4-6-10(7-5-9)16(18)19/h4-8,11,17H,1-3H3/q+1
InChIKeyKEIHRYAYSMQGON-UHFFFAOYSA-N
XLogP2.48
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium?
The IUPAC name of hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium (CID 23769622) is hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium.
What is the SMILES notation for hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium?
The canonical SMILES for hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium is CN1C(=S)SC(C)(C)C1[N+](O)=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium?
The InChIKey is KEIHRYAYSMQGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O3S2/c1-13(2)11(14(3)12(20)21-13)15(17)8-9-4-6-10(7-5-9)16(18)19/h4-8,11,17H,1-3H3/q+1.
What are the key properties of hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium?
hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium has a molecular weight of 326.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(4-nitrophenyl)methylidene]-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium is sourced from PubChem (CID 23769622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).