[2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate

C19H20Cl2N2O6S — CID 54392425

IUPAC[2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate
SMILESCC(=O)OCC1CC(n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H20Cl2N2O6S/c1-8(24)27-7-11-4-16(18(29-10(3)26)17(11)28-9(2)25)23-15-6-13(21)12(20)5-14(15)22-19(23)30/h5-6,11,16-18H,4,7H2,1-3H3,(H,22,30)
InChIKeyVHPILVYTHVFHGH-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.99
Rot. Bonds5

About [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate

[2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate (PubChem CID 54392425) has the molecular formula C19H20Cl2N2O6S and a molecular weight of 475.35 g/mol. Its IUPAC name is [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate
PubChem CID54392425
Molecular FormulaC19H20Cl2N2O6S
Molecular Weight475.35 g/mol
Exact Mass474.04
IUPAC Name[2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate
SMILESCC(=O)OCC1CC(n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H20Cl2N2O6S/c1-8(24)27-7-11-4-16(18(29-10(3)26)17(11)28-9(2)25)23-15-6-13(21)12(20)5-14(15)22-19(23)30/h5-6,11,16-18H,4,7H2,1-3H3,(H,22,30)
InChIKeyVHPILVYTHVFHGH-UHFFFAOYSA-N
XLogP3.99
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
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

[(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 15407222
[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 54404171
[(1S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 56610911
5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
CID 114119769
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511
[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate
CID 134386732
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430
(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
CID 66603334

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate?
The IUPAC name of [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate (CID 54392425) is [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate.
What is the SMILES notation for [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate?
The canonical SMILES for [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate is CC(=O)OCC1CC(n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate?
The InChIKey is VHPILVYTHVFHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O6S/c1-8(24)27-7-11-4-16(18(29-10(3)26)17(11)28-9(2)25)23-15-6-13(21)12(20)5-14(15)22-19(23)30/h5-6,11,16-18H,4,7H2,1-3H3,(H,22,30).
What are the key properties of [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate?
[2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate has a molecular weight of 475.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-4-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)cyclopentyl]methyl acetate is sourced from PubChem (CID 54392425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).