[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate

C18H21ClN2O7S — CID 101089617

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H21ClN2O7S/c1-9(22)25-8-14-15(26-10(2)23)16(27-11(3)24)17(28-14)21-18(29)20-13-6-4-12(19)5-7-13/h4-7,14-17H,8H2,1-3H3,(H2,20,21,29)/t14-,15-,16-,17-/m1/s1
InChIKeyIAYLWTCKDRGIKF-QBPKDAKJSA-N
MW444.89 g/mol
LogP1.78
Rot. Bonds6

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate (PubChem CID 101089617) has the molecular formula C18H21ClN2O7S and a molecular weight of 444.89 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
PubChem CID101089617
Molecular FormulaC18H21ClN2O7S
Molecular Weight444.89 g/mol
Exact Mass444.08
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H21ClN2O7S/c1-9(22)25-8-14-15(26-10(2)23)16(27-11(3)24)17(28-14)21-18(29)20-13-6-4-12(19)5-7-13/h4-7,14-17H,8H2,1-3H3,(H2,20,21,29)/t14-,15-,16-,17-/m1/s1
InChIKeyIAYLWTCKDRGIKF-QBPKDAKJSA-N
XLogP1.78
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449201
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449202
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 124922572
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate
CID 124919690
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 98213269
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbonylamino]oxan-2-yl]methyl acetate
CID 102140740
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
CID 44581228
[3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 5363691
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 10720912
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate (CID 101089617) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate?
The InChIKey is IAYLWTCKDRGIKF-QBPKDAKJSA-N. The full InChI is InChI=1S/C18H21ClN2O7S/c1-9(22)25-8-14-15(26-10(2)23)16(27-11(3)24)17(28-14)21-18(29)20-13-6-4-12(19)5-7-13/h4-7,14-17H,8H2,1-3H3,(H2,20,21,29)/t14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate has a molecular weight of 444.89 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101089617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).