5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole

C64H74ClN7O2S3 — CID 161458157

IUPAC5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc2cc(Cl)ccc2s1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CCc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1.Cc1cccc2nc(C(C)C)oc12
InChIInChI=1S/C12H15NS.C11H13NO.C11H13NS.C10H10ClNS.C10H12N2.C10H11NO/c1-4-9-5-6-10-11(7-9)14-12(13-10)8(2)3;1-7(2)11-12-9-6-4-5-8(3)10(9)13-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-6(2)10-12-8-5-7(11)3-4-9(8)13-10;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h5-8H,4H2,1-3H3;2*4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyWBLAWPUZEFOMBM-UHFFFAOYSA-N
MW1105.00 g/mol
LogP20.68
Rot. Bonds7

About 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole

5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole (PubChem CID 161458157) has the molecular formula C64H74ClN7O2S3 and a molecular weight of 1105.00 g/mol. Its IUPAC name is 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole
PubChem CID161458157
Molecular FormulaC64H74ClN7O2S3
Molecular Weight1105.00 g/mol
Exact Mass1103.48
IUPAC Name5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc2cc(Cl)ccc2s1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CCc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1.Cc1cccc2nc(C(C)C)oc12
InChIInChI=1S/C12H15NS.C11H13NO.C11H13NS.C10H10ClNS.C10H12N2.C10H11NO/c1-4-9-5-6-10-11(7-9)14-12(13-10)8(2)3;1-7(2)11-12-9-6-4-5-8(3)10(9)13-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-6(2)10-12-8-5-7(11)3-4-9(8)13-10;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h5-8H,4H2,1-3H3;2*4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyWBLAWPUZEFOMBM-UHFFFAOYSA-N
XLogP20.68
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.00
LogP ≤ 520.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
2-[3-[6-[[4-[3-[6-[[4-[3-(1,3-Benzoxazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1-methylbenzimidazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507099
2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141036240
2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
CID 141095429
[4-(1H-benzimidazol-2-yl)phenyl]-(2,5-dichlorophenyl)methanone;[4-(1,3-benzothiazol-2-yl)phenyl]-(2,5-dichlorophenyl)methanone;[4-(1,3-benzoxazol-2-yl)phenyl]-(2,5-dichlorophenyl)methanone
CID 144294360
[4-[5-[4-[4-[6-[4-[4-(1,3-benzothiazol-2-yl)benzoyl]-2,5-dichlorophenyl]-1,3-benzoxazol-2-yl]benzoyl]-2,5-dichlorophenyl]-1H-benzimidazol-2-yl]phenyl]-(2,5-dichlorophenyl)methanone
CID 144324819
2-[3-(1,3-benzothiazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(1,3-benzoxazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 144710562
2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 157074433
5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;6-ethyl-2-(2-methylpropyl)-1,3-benzothiazole;6-methyl-2-(2-methylpropyl)-1,3-benzothiazole;7-methyl-2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)-1H-benzimidazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 157107581
7-(azetidin-1-yl)-3-(1,3-benzoxazol-2-yl)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-pyrrolidin-1-ylchromen-2-one;bis(carbon dioxide);3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
CID 157263795
2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,5-ditert-butyl-1H-indene;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2-(2,6-ditert-butylindol-1-yl)-N,N-dimethylethanamine;2,6-ditert-butyl-1-methyl-2,3-dihydroindole;2,6-ditert-butyl-1-methylindole
CID 157306902
5-chloro-2-methyl-1,3-benzothiazole;2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-2,3-dihydro-1-benzofuran
CID 157499249

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole (CID 161458157) is 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole is CC(C)c1nc2cc(Cl)ccc2s1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CCc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1.Cc1cccc2nc(C(C)C)oc12.
What is the InChIKey of 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole?
The InChIKey is WBLAWPUZEFOMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS.C11H13NO.C11H13NS.C10H10ClNS.C10H12N2.C10H11NO/c1-4-9-5-6-10-11(7-9)14-12(13-10)8(2)3;1-7(2)11-12-9-6-4-5-8(3)10(9)13-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-6(2)10-12-8-5-7(11)3-4-9(8)13-10;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h5-8H,4H2,1-3H3;2*4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3.
What are the key properties of 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole?
5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole has a molecular weight of 1105.00 g/mol, XLogP of 20.68, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propan-2-yl-1,3-benzothiazole;6-ethyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 161458157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).