(4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

C10H8N2O3S2 — CID 772309

IUPAC(4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1=S
InChIInChI=1S/C10H8N2O3S2/c13-9(11-5-6-17-10(11)16)7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2
InChIKeyPWTXCYNQGVBMDJ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.07
Rot. Bonds2

About (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

(4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (PubChem CID 772309) has the molecular formula C10H8N2O3S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
PubChem CID772309
Molecular FormulaC10H8N2O3S2
Molecular Weight268.32 g/mol
Exact Mass268.00
IUPAC Name(4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1=S
InChIInChI=1S/C10H8N2O3S2/c13-9(11-5-6-17-10(11)16)7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2
InChIKeyPWTXCYNQGVBMDJ-UHFFFAOYSA-N
XLogP2.07
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (CID 772309) is (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1=S.
What is the InChIKey of (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The InChIKey is PWTXCYNQGVBMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S2/c13-9(11-5-6-17-10(11)16)7-1-3-8(4-2-7)12(14)15/h1-4H,5-6H2.
What are the key properties of (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
(4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone has a molecular weight of 268.32 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 772309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).