propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate

C18H21NO6S — CID 507349

IUPACpropan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
SMILESCC(=O)Oc1ccc(NC(=O)C2=C(C)OCCS2)cc1C(=O)OC(C)C
InChIInChI=1S/C18H21NO6S/c1-10(2)24-18(22)14-9-13(5-6-15(14)25-12(4)20)19-17(21)16-11(3)23-7-8-26-16/h5-6,9-10H,7-8H2,1-4H3,(H,19,21)
InChIKeyRAOZVVGJWWYCNV-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.11
Rot. Bonds5

About propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate

propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate (PubChem CID 507349) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
PubChem CID507349
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namepropan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
SMILESCC(=O)Oc1ccc(NC(=O)C2=C(C)OCCS2)cc1C(=O)OC(C)C
InChIInChI=1S/C18H21NO6S/c1-10(2)24-18(22)14-9-13(5-6-15(14)25-12(4)20)19-17(21)16-11(3)23-7-8-26-16/h5-6,9-10H,7-8H2,1-4H3,(H,19,21)
InChIKeyRAOZVVGJWWYCNV-UHFFFAOYSA-N
XLogP3.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553970
[2-[(4-iodophenyl)carbamoyl]-4-methylphenyl] acetate
CID 129292859
6-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 67612360
6-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 59559827
4-fluoro-6-methyl-3-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]-1-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
CID 67794601
N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553895
N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553933
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
CID 139740995
propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate
CID 3001527
acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate
CID 10386671
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate (CID 507349) is propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate is CC(=O)Oc1ccc(NC(=O)C2=C(C)OCCS2)cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate?
The InChIKey is RAOZVVGJWWYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-10(2)24-18(22)14-9-13(5-6-15(14)25-12(4)20)19-17(21)16-11(3)23-7-8-26-16/h5-6,9-10H,7-8H2,1-4H3,(H,19,21).
What are the key properties of propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate?
propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate has a molecular weight of 379.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetyloxy-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 507349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).