1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one

C26H25ClN4OS2 — CID 171392882

IUPAC1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one
SMILESCC1(C)CC(=O)c2sc3nc(-c4ccc(Cl)s4)c(-c4nc5ccc(C(C)(C)C)cc5[nH]4)n3c2C1
InChIInChI=1S/C26H25ClN4OS2/c1-25(2,3)13-6-7-14-15(10-13)29-23(28-14)21-20(18-8-9-19(27)33-18)30-24-31(21)16-11-26(4,5)12-17(32)22(16)34-24/h6-10H,11-12H2,1-5H3,(H,28,29)
InChIKeyHTSYBFFOPHSQFF-UHFFFAOYSA-N
MW509.10 g/mol
LogP7.77
Rot. Bonds2

About 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one

1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one (PubChem CID 171392882) has the molecular formula C26H25ClN4OS2 and a molecular weight of 509.10 g/mol. Its IUPAC name is 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one.

Molecular Properties

Compound Name1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one
PubChem CID171392882
Molecular FormulaC26H25ClN4OS2
Molecular Weight509.10 g/mol
Exact Mass508.12
IUPAC Name1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one
SMILESCC1(C)CC(=O)c2sc3nc(-c4ccc(Cl)s4)c(-c4nc5ccc(C(C)(C)C)cc5[nH]4)n3c2C1
InChIInChI=1S/C26H25ClN4OS2/c1-25(2,3)13-6-7-14-15(10-13)29-23(28-14)21-20(18-8-9-19(27)33-18)30-24-31(21)16-11-26(4,5)12-17(32)22(16)34-24/h6-10H,11-12H2,1-5H3,(H,28,29)
InChIKeyHTSYBFFOPHSQFF-UHFFFAOYSA-N
XLogP7.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.10
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one with MolForge

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Related Compounds

5-tert-butyl-2-(5-chlorothiophen-2-yl)-1H-indole
CID 131887140
2-(5-methylthiophen-2-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455824
7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
CID 697443
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole
CID 67400597
2-(4-tert-butylphenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690183
2-(2,5-dichlorothiophen-3-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 107963358
6-tert-butyl-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-benzimidazole
CID 46995708
3-(1H-benzimidazol-2-yl)-7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione
CID 66497017
5-(6-tert-butyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-amine
CID 155678873
N-hydroxy-2-[5-(methoxyamino)thiophen-2-yl]-3H-benzimidazole-5-carboxamide
CID 146582273
6-tert-butyl-2-[4-(3-chloro-5-ethenyl-2-pyridinyl)phenyl]-1H-benzimidazole
CID 25061706

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one?
The IUPAC name of 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one (CID 171392882) is 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one.
What is the SMILES notation for 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one?
The canonical SMILES for 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one is CC1(C)CC(=O)c2sc3nc(-c4ccc(Cl)s4)c(-c4nc5ccc(C(C)(C)C)cc5[nH]4)n3c2C1.
What is the InChIKey of 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one?
The InChIKey is HTSYBFFOPHSQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4OS2/c1-25(2,3)13-6-7-14-15(10-13)29-23(28-14)21-20(18-8-9-19(27)33-18)30-24-31(21)16-11-26(4,5)12-17(32)22(16)34-24/h6-10H,11-12H2,1-5H3,(H,28,29).
What are the key properties of 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one?
1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one has a molecular weight of 509.10 g/mol, XLogP of 7.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-1H-benzimidazol-2-yl)-2-(5-chlorothiophen-2-yl)-7,7-dimethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazol-5-one is sourced from PubChem (CID 171392882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).