4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate

C26H20N6O3S — CID 67938523

IUPAC4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.c1ccc2[nH]c(-c3cscn3)nc2c1
InChIInChI=1S/C16H13N3O3.C10H7N3S/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h2-9H,1H3,(H2,17,18,19,21);1-6H,(H,12,13)
InChIKeyLGYSXYBQIUUSNN-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.66
Rot. Bonds4

About 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate

4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 67938523) has the molecular formula C26H20N6O3S and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
PubChem CID67938523
Molecular FormulaC26H20N6O3S
Molecular Weight496.55 g/mol
Exact Mass496.13
IUPAC Name4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.c1ccc2[nH]c(-c3cscn3)nc2c1
InChIInChI=1S/C16H13N3O3.C10H7N3S/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h2-9H,1H3,(H2,17,18,19,21);1-6H,(H,12,13)
InChIKeyLGYSXYBQIUUSNN-UHFFFAOYSA-N
XLogP5.66
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate (CID 67938523) is 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate is COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.c1ccc2[nH]c(-c3cscn3)nc2c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is LGYSXYBQIUUSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3.C10H7N3S/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h2-9H,1H3,(H2,17,18,19,21);1-6H,(H,12,13).
What are the key properties of 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate?
4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 496.55 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 67938523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).