[3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate

C21H22Cl2N4O8S — CID 155267814

IUPAC[3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccc(Cl)c(Cl)c2)C(OC(C)=O)C(n2cc(C(N)=O)nn2)C1OC(C)=O
InChIInChI=1S/C21H22Cl2N4O8S/c1-9(28)32-8-16-18(33-10(2)29)17(27-7-15(20(24)31)25-26-27)19(34-11(3)30)21(35-16)36-12-4-5-13(22)14(23)6-12/h4-7,16-19,21H,8H2,1-3H3,(H2,24,31)
InChIKeyMKWLLJZGLKQPKJ-UHFFFAOYSA-N
MW561.40 g/mol
LogP2.17
Rot. Bonds8

About [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate

[3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 155267814) has the molecular formula C21H22Cl2N4O8S and a molecular weight of 561.40 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID155267814
Molecular FormulaC21H22Cl2N4O8S
Molecular Weight561.40 g/mol
Exact Mass560.05
IUPAC Name[3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccc(Cl)c(Cl)c2)C(OC(C)=O)C(n2cc(C(N)=O)nn2)C1OC(C)=O
InChIInChI=1S/C21H22Cl2N4O8S/c1-9(28)32-8-16-18(33-10(2)29)17(27-7-15(20(24)31)25-26-27)19(34-11(3)30)21(35-16)36-12-4-5-13(22)14(23)6-12/h4-7,16-19,21H,8H2,1-3H3,(H2,24,31)
InChIKeyMKWLLJZGLKQPKJ-UHFFFAOYSA-N
XLogP2.17
TPSA161.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-(1-hydroxybutyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 145128977
[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 145440167
[(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 160768525
[(3R,4S,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(1-hydroxyethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 153411855
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 155251504
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 139328334
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 139581468
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(3R,6R)-3,5-diacetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 145128996
[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 167603645
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 139328275
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate (CID 155267814) is [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2ccc(Cl)c(Cl)c2)C(OC(C)=O)C(n2cc(C(N)=O)nn2)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is MKWLLJZGLKQPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O8S/c1-9(28)32-8-16-18(33-10(2)29)17(27-7-15(20(24)31)25-26-27)19(34-11(3)30)21(35-16)36-12-4-5-13(22)14(23)6-12/h4-7,16-19,21H,8H2,1-3H3,(H2,24,31).
What are the key properties of [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate?
[3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 561.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-4-(4-carbamoyltriazol-1-yl)-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 155267814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).