3-Phenylisothiazole

C9H7NS — CID 595044

IUPAC3-phenyl-1,2-thiazole
SMILESC1=CC=C(C=C1)C2=NSC=C2
InChIInChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-6-7-11-10-9/h1-7H
InChIKeyQTRJTMPLVIRDHO-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.60
Rot. Bonds1

About 3-Phenylisothiazole

3-Phenylisothiazole (PubChem CID 595044) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-phenyl-1,2-thiazole.

Molecular Properties

Compound Name3-Phenylisothiazole
PubChem CID595044
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name3-phenyl-1,2-thiazole
SMILESC1=CC=C(C=C1)C2=NSC=C2
InChIInChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-6-7-11-10-9/h1-7H
InChIKeyQTRJTMPLVIRDHO-UHFFFAOYSA-N
XLogP2.60
TPSA41.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity121

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-Phenylisothiazole?
The IUPAC name of 3-Phenylisothiazole (CID 595044) is 3-phenyl-1,2-thiazole.
What is the SMILES notation for 3-Phenylisothiazole?
The canonical SMILES for 3-Phenylisothiazole is C1=CC=C(C=C1)C2=NSC=C2.
What is the InChIKey of 3-Phenylisothiazole?
The InChIKey is QTRJTMPLVIRDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-6-7-11-10-9/h1-7H.
What are the key properties of 3-Phenylisothiazole?
3-Phenylisothiazole has a molecular weight of 161.23 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Phenylisothiazole is sourced from PubChem (CID 595044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).