[(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

C28H36N4O4S — CID 18643516

IUPAC[(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
SMILESCC1CCC(C(C)C)C(OCC(=O)O[C@H]2[C@H](N3CCS/C3=N\C#N)c3cc(C#N)ccc3OC2(C)C)C1
InChIInChI=1S/C28H36N4O4S/c1-17(2)20-8-6-18(3)12-23(20)34-15-24(33)35-26-25(32-10-11-37-27(32)31-16-30)21-13-19(14-29)7-9-22(21)36-28(26,4)5/h7,9,13,17-18,20,23,25-26H,6,8,10-12,15H2,1-5H3/b31-27-/t18?,20?,23?,25-,26+/m1/s1
InChIKeyHGLOAFRMKWAPGK-PLAVYPEHSA-N
MW524.69 g/mol
LogP5.05
Rot. Bonds6

About [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate

[(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate (PubChem CID 18643516) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate.

Molecular Properties

Compound Name[(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
PubChem CID18643516
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Name[(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
SMILESCC1CCC(C(C)C)C(OCC(=O)O[C@H]2[C@H](N3CCS/C3=N\C#N)c3cc(C#N)ccc3OC2(C)C)C1
InChIInChI=1S/C28H36N4O4S/c1-17(2)20-8-6-18(3)12-23(20)34-15-24(33)35-26-25(32-10-11-37-27(32)31-16-30)21-13-19(14-29)7-9-22(21)36-28(26,4)5/h7,9,13,17-18,20,23,25-26H,6,8,10-12,15H2,1-5H3/b31-27-/t18?,20?,23?,25-,26+/m1/s1
InChIKeyHGLOAFRMKWAPGK-PLAVYPEHSA-N
XLogP5.05
TPSA107.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 15734829
2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
CID 166057795
[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 166057793
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
CID 165387361
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-methylphosphinic acid
CID 167678461
1-(2-chlorophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 43798255
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The IUPAC name of [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate (CID 18643516) is [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate.
What is the SMILES notation for [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The canonical SMILES for [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate is CC1CCC(C(C)C)C(OCC(=O)O[C@H]2[C@H](N3CCS/C3=N\C#N)c3cc(C#N)ccc3OC2(C)C)C1.
What is the InChIKey of [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
The InChIKey is HGLOAFRMKWAPGK-PLAVYPEHSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-17(2)20-8-6-18(3)12-23(20)34-15-24(33)35-26-25(32-10-11-37-27(32)31-16-30)21-13-19(14-29)7-9-22(21)36-28(26,4)5/h7,9,13,17-18,20,23,25-26H,6,8,10-12,15H2,1-5H3/b31-27-/t18?,20?,23?,25-,26+/m1/s1.
What are the key properties of [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate?
[(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate has a molecular weight of 524.69 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-cyano-4-(2-cyanoimino-1,3-thiazolidin-3-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate is sourced from PubChem (CID 18643516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).