2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole

C16H13NOS2 — CID 21435671

IUPAC2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole
SMILESCSc1nc(-c2ccc(Oc3ccccc3)cc2)cs1
InChIInChI=1S/C16H13NOS2/c1-19-16-17-15(11-20-16)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyGFCKVKRJDHZKQX-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.32
Rot. Bonds4

About 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole

2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole (PubChem CID 21435671) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole
PubChem CID21435671
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole
SMILESCSc1nc(-c2ccc(Oc3ccccc3)cc2)cs1
InChIInChI=1S/C16H13NOS2/c1-19-16-17-15(11-20-16)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyGFCKVKRJDHZKQX-UHFFFAOYSA-N
XLogP5.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole (CID 21435671) is 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole is CSc1nc(-c2ccc(Oc3ccccc3)cc2)cs1.
What is the InChIKey of 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole?
The InChIKey is GFCKVKRJDHZKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c1-19-16-17-15(11-20-16)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole?
2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole has a molecular weight of 299.42 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 21435671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).