2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

C12H10N2O3S2 — CID 2223268

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCc1csc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10N2O3S2/c1-8-6-18-12(13-8)19-7-11(15)9-2-4-10(5-3-9)14(16)17/h2-6H,7H2,1H3
InChIKeyNWYAFMPLVCHNAK-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.33
Rot. Bonds5

About 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 2223268) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID2223268
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCc1csc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10N2O3S2/c1-8-6-18-12(13-8)19-7-11(15)9-2-4-10(5-3-9)14(16)17/h2-6H,7H2,1H3
InChIKeyNWYAFMPLVCHNAK-UHFFFAOYSA-N
XLogP3.33
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (CID 2223268) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is Cc1csc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is NWYAFMPLVCHNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c1-8-6-18-12(13-8)19-7-11(15)9-2-4-10(5-3-9)14(16)17/h2-6H,7H2,1H3.
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 294.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 2223268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).