[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone

C18H20N2O3S — CID 124589824

IUPAC[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2csc([C@H]3CCCO3)n2)c2ccccc2O1
InChIInChI=1S/C18H20N2O3S/c1-2-12-10-20(14-6-3-4-7-15(14)23-12)18(21)13-11-24-17(19-13)16-8-5-9-22-16/h3-4,6-7,11-12,16H,2,5,8-10H2,1H3/t12-,16+/m0/s1
InChIKeyCJZKVUWZYPJAIZ-BLLLJJGKSA-N
MW344.44 g/mol
LogP3.81
Rot. Bonds3

About [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone

[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 124589824) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone
PubChem CID124589824
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2csc([C@H]3CCCO3)n2)c2ccccc2O1
InChIInChI=1S/C18H20N2O3S/c1-2-12-10-20(14-6-3-4-7-15(14)23-12)18(21)13-11-24-17(19-13)16-8-5-9-22-16/h3-4,6-7,11-12,16H,2,5,8-10H2,1H3/t12-,16+/m0/s1
InChIKeyCJZKVUWZYPJAIZ-BLLLJJGKSA-N
XLogP3.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone (CID 124589824) is [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone is CC[C@H]1CN(C(=O)c2csc([C@H]3CCCO3)n2)c2ccccc2O1.
What is the InChIKey of [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is CJZKVUWZYPJAIZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-12-10-20(14-6-3-4-7-15(14)23-12)18(21)13-11-24-17(19-13)16-8-5-9-22-16/h3-4,6-7,11-12,16H,2,5,8-10H2,1H3/t12-,16+/m0/s1.
What are the key properties of [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone?
[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 344.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 124589824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).