(4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C14H11F3N2O2S — CID 71850677

IUPAC(4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCc1ncsc1C(=O)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H11F3N2O2S/c1-8-12(22-7-18-8)13(20)19-4-5-21-11-3-2-9(6-10(11)19)14(15,16)17/h2-3,6-7H,4-5H2,1H3
InChIKeyHWBSLYFMEIFWPB-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.51
Rot. Bonds1

About (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

(4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 71850677) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID71850677
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name(4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCc1ncsc1C(=O)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H11F3N2O2S/c1-8-12(22-7-18-8)13(20)19-4-5-21-11-3-2-9(6-10(11)19)14(15,16)17/h2-3,6-7H,4-5H2,1H3
InChIKeyHWBSLYFMEIFWPB-UHFFFAOYSA-N
XLogP3.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 71850677) is (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is Cc1ncsc1C(=O)N1CCOc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is HWBSLYFMEIFWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-8-12(22-7-18-8)13(20)19-4-5-21-11-3-2-9(6-10(11)19)14(15,16)17/h2-3,6-7H,4-5H2,1H3.
What are the key properties of (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
(4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 328.32 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-5-yl)-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 71850677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).