(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone

C11H7ClN2O3S — CID 154117744

IUPAC(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
SMILESCc1ccc(C(=O)c2ncc([N+](=O)[O-])s2)cc1Cl
InChIInChI=1S/C11H7ClN2O3S/c1-6-2-3-7(4-8(6)12)10(15)11-13-5-9(18-11)14(16)17/h2-5H,1H3
InChIKeyPPYKSXUJXRHLTL-UHFFFAOYSA-N
MW282.71 g/mol
LogP3.24
Rot. Bonds3

About (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone

(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone (PubChem CID 154117744) has the molecular formula C11H7ClN2O3S and a molecular weight of 282.71 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
PubChem CID154117744
Molecular FormulaC11H7ClN2O3S
Molecular Weight282.71 g/mol
Exact Mass281.99
IUPAC Name(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
SMILESCc1ccc(C(=O)c2ncc([N+](=O)[O-])s2)cc1Cl
InChIInChI=1S/C11H7ClN2O3S/c1-6-2-3-7(4-8(6)12)10(15)11-13-5-9(18-11)14(16)17/h2-5H,1H3
InChIKeyPPYKSXUJXRHLTL-UHFFFAOYSA-N
XLogP3.24
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone (CID 154117744) is (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone is Cc1ccc(C(=O)c2ncc([N+](=O)[O-])s2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone?
The InChIKey is PPYKSXUJXRHLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O3S/c1-6-2-3-7(4-8(6)12)10(15)11-13-5-9(18-11)14(16)17/h2-5H,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone?
(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone has a molecular weight of 282.71 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 154117744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).