(4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone

C11H8N2O3S2 — CID 154709511

IUPAC(4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone
SMILESCSc1ncsc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N2O3S2/c1-17-11-10(18-6-12-11)9(14)7-2-4-8(5-3-7)13(15)16/h2-6H,1H3
InChIKeyPHWFVESZPCSGGW-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.00
Rot. Bonds4

About (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone

(4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone (PubChem CID 154709511) has the molecular formula C11H8N2O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone
PubChem CID154709511
Molecular FormulaC11H8N2O3S2
Molecular Weight280.33 g/mol
Exact Mass280.00
IUPAC Name(4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone
SMILESCSc1ncsc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N2O3S2/c1-17-11-10(18-6-12-11)9(14)7-2-4-8(5-3-7)13(15)16/h2-6H,1H3
InChIKeyPHWFVESZPCSGGW-UHFFFAOYSA-N
XLogP3.00
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.00
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 (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone (CID 154709511) is (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone is CSc1ncsc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone?
The InChIKey is PHWFVESZPCSGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S2/c1-17-11-10(18-6-12-11)9(14)7-2-4-8(5-3-7)13(15)16/h2-6H,1H3.
What are the key properties of (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone?
(4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone has a molecular weight of 280.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanyl-1,3-thiazol-5-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 154709511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).