[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C30H28N4O5S — CID 67756460

IUPAC[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(N3C(=O)C4CSCN4C3=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C30H28N4O5S/c1-2-3-8-27-31-23-14-13-21(34-28(35)25-17-40-18-33(25)29(34)36)15-24(23)32(27)16-19-9-11-20(12-10-19)22-6-4-5-7-26(22)39-30(37)38/h4-7,9-15,25H,2-3,8,16-18H2,1H3,(H,37,38)
InChIKeyOTSVMEYBQQYTCM-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.99
Rot. Bonds8

About [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67756460) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67756460
Molecular FormulaC30H28N4O5S
Molecular Weight556.64 g/mol
Exact Mass556.18
IUPAC Name[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(N3C(=O)C4CSCN4C3=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C30H28N4O5S/c1-2-3-8-27-31-23-14-13-21(34-28(35)25-17-40-18-33(25)29(34)36)15-24(23)32(27)16-19-9-11-20(12-10-19)22-6-4-5-7-26(22)39-30(37)38/h4-7,9-15,25H,2-3,8,16-18H2,1H3,(H,37,38)
InChIKeyOTSVMEYBQQYTCM-UHFFFAOYSA-N
XLogP5.99
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate with MolForge

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Related Compounds

[2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692067
[2-[4-[[2-butyl-6-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691646
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67756460) is [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2ccc(N3C(=O)C4CSCN4C3=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is OTSVMEYBQQYTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-2-3-8-27-31-23-14-13-21(34-28(35)25-17-40-18-33(25)29(34)36)15-24(23)32(27)16-19-9-11-20(12-10-19)22-6-4-5-7-26(22)39-30(37)38/h4-7,9-15,25H,2-3,8,16-18H2,1H3,(H,37,38).
What are the key properties of [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 556.64 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67756460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).