[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate

C25H24ClN5O7S — CID 16663619

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2nc(-c3cccnc3)n(/N=C/c3ccc(Cl)cc3)c2=S)OC[C@@H]1OC(C)=O
InChIInChI=1S/C25H24ClN5O7S/c1-14(32)36-20-13-35-24(22(38-16(3)34)21(20)37-15(2)33)31-25(39)30(23(29-31)18-5-4-10-27-12-18)28-11-17-6-8-19(26)9-7-17/h4-12,20-22,24H,13H2,1-3H3/b28-11+/t20-,21-,22+,24+/m0/s1
InChIKeyBPBAZYAHBMOLPA-DRZNKBIOSA-N
MW574.02 g/mol
LogP3.34
Rot. Bonds7

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate (PubChem CID 16663619) has the molecular formula C25H24ClN5O7S and a molecular weight of 574.02 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate
PubChem CID16663619
Molecular FormulaC25H24ClN5O7S
Molecular Weight574.02 g/mol
Exact Mass573.11
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2nc(-c3cccnc3)n(/N=C/c3ccc(Cl)cc3)c2=S)OC[C@@H]1OC(C)=O
InChIInChI=1S/C25H24ClN5O7S/c1-14(32)36-20-13-35-24(22(38-16(3)34)21(20)37-15(2)33)31-25(39)30(23(29-31)18-5-4-10-27-12-18)28-11-17-6-8-19(26)9-7-17/h4-12,20-22,24H,13H2,1-3H3/b28-11+/t20-,21-,22+,24+/m0/s1
InChIKeyBPBAZYAHBMOLPA-DRZNKBIOSA-N
XLogP3.34
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.02
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate (CID 16663619) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2nc(-c3cccnc3)n(/N=C/c3ccc(Cl)cc3)c2=S)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate?
The InChIKey is BPBAZYAHBMOLPA-DRZNKBIOSA-N. The full InChI is InChI=1S/C25H24ClN5O7S/c1-14(32)36-20-13-35-24(22(38-16(3)34)21(20)37-15(2)33)31-25(39)30(23(29-31)18-5-4-10-27-12-18)28-11-17-6-8-19(26)9-7-17/h4-12,20-22,24H,13H2,1-3H3/b28-11+/t20-,21-,22+,24+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 574.02 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 16663619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).