3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one

C23H25N3O3S — CID 16561104

IUPAC3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C23H25N3O3S/c1-16(2)17-8-3-4-9-18(17)24-22-26(13-7-15-30-22)21(27)12-14-25-19-10-5-6-11-20(19)29-23(25)28/h3-6,8-11,16H,7,12-15H2,1-2H3/b24-22-
InChIKeyHGTDDTZCSZCEQK-GYHWCHFESA-N
MW423.54 g/mol
LogP4.76
Rot. Bonds5

About 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one

3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 16561104) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one
PubChem CID16561104
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C23H25N3O3S/c1-16(2)17-8-3-4-9-18(17)24-22-26(13-7-15-30-22)21(27)12-14-25-19-10-5-6-11-20(19)29-23(25)28/h3-6,8-11,16H,7,12-15H2,1-2H3/b24-22-
InChIKeyHGTDDTZCSZCEQK-GYHWCHFESA-N
XLogP4.76
TPSA67.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18270932
3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one
CID 18277480
1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one
CID 16592435
[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 4832604
3-[3-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 55915280
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 55379515
N-[2-(methylamino)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 120828743
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
N-(dicyclopropylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24620743
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one (CID 16561104) is 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one is CC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is HGTDDTZCSZCEQK-GYHWCHFESA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16(2)17-8-3-4-9-18(17)24-22-26(13-7-15-30-22)21(27)12-14-25-19-10-5-6-11-20(19)29-23(25)28/h3-6,8-11,16H,7,12-15H2,1-2H3/b24-22-.
What are the key properties of 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one?
3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 423.54 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 16561104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).