4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one

C10H8N2O3S2 — CID 134908218

IUPAC4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O3S2/c1-6-9(17-10(13)11-6)16-8-4-2-7(3-5-8)12(14)15/h2-5H,1H3,(H,11,13)
InChIKeyZEUMAMSUKAFLRP-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.80
Rot. Bonds3

About 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one

4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one (PubChem CID 134908218) has the molecular formula C10H8N2O3S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one
PubChem CID134908218
Molecular FormulaC10H8N2O3S2
Molecular Weight268.32 g/mol
Exact Mass268.00
IUPAC Name4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O3S2/c1-6-9(17-10(13)11-6)16-8-4-2-7(3-5-8)12(14)15/h2-5H,1H3,(H,11,13)
InChIKeyZEUMAMSUKAFLRP-UHFFFAOYSA-N
XLogP2.80
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one (CID 134908218) is 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one is Cc1[nH]c(=O)sc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one?
The InChIKey is ZEUMAMSUKAFLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S2/c1-6-9(17-10(13)11-6)16-8-4-2-7(3-5-8)12(14)15/h2-5H,1H3,(H,11,13).
What are the key properties of 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one?
4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one has a molecular weight of 268.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-nitrophenyl)sulfanyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 134908218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).