2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole

C51H49N3O4S3 — CID 142525659

IUPAC2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1C.COc1ccc(-c2nc3ccccc3s2)cc1C1CCCC1.COc1ccc(-c2nc3ccccc3s2)cc1OC(C)C
InChIInChI=1S/C19H19NOS.C17H17NO2S.C15H13NOS/c1-21-17-11-10-14(12-15(17)13-6-2-3-7-13)19-20-16-8-4-5-9-18(16)22-19;1-11(2)20-15-10-12(8-9-14(15)19-3)17-18-13-6-4-5-7-16(13)21-17;1-10-9-11(7-8-13(10)17-2)15-16-12-5-3-4-6-14(12)18-15/h4-5,8-13H,2-3,6-7H2,1H3;4-11H,1-3H3;3-9H,1-2H3
InChIKeyGOZFRAZFVAWGMF-UHFFFAOYSA-N
MW864.17 g/mol
LogP14.67
Rot. Bonds9

About 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole

2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole (PubChem CID 142525659) has the molecular formula C51H49N3O4S3 and a molecular weight of 864.17 g/mol. Its IUPAC name is 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole
PubChem CID142525659
Molecular FormulaC51H49N3O4S3
Molecular Weight864.17 g/mol
Exact Mass863.29
IUPAC Name2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1C.COc1ccc(-c2nc3ccccc3s2)cc1C1CCCC1.COc1ccc(-c2nc3ccccc3s2)cc1OC(C)C
InChIInChI=1S/C19H19NOS.C17H17NO2S.C15H13NOS/c1-21-17-11-10-14(12-15(17)13-6-2-3-7-13)19-20-16-8-4-5-9-18(16)22-19;1-11(2)20-15-10-12(8-9-14(15)19-3)17-18-13-6-4-5-7-16(13)21-17;1-10-9-11(7-8-13(10)17-2)15-16-12-5-3-4-6-14(12)18-15/h4-5,8-13H,2-3,6-7H2,1H3;4-11H,1-3H3;3-9H,1-2H3
InChIKeyGOZFRAZFVAWGMF-UHFFFAOYSA-N
XLogP14.67
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.17
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole with MolForge

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Related Compounds

2-(4-Ethoxy-3-methoxyphenyl)benzothiazole
CID 4417773
2-[1-(1,3-Benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole
CID 3588339
2-[1-(1,3-Benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 4611582
2-[2-[[5-(2-Naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole
CID 85384269
2-(3-Methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole
CID 843087
2-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole
CID 2738216
2-[2-[[2-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219154
2-[2-[[3-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219155
2-[2-[[4-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219156
2-[2-[2-[2-[2-[2-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 139219157
2-[3-Methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1,3-benzothiazole
CID 2721029
2-[3-(Cyclopentyloxy)-4-methoxyphenyl]-5-fluorobenzothiazole
CID 18971787

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole (CID 142525659) is 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole is COc1ccc(-c2nc3ccccc3s2)cc1C.COc1ccc(-c2nc3ccccc3s2)cc1C1CCCC1.COc1ccc(-c2nc3ccccc3s2)cc1OC(C)C.
What is the InChIKey of 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole?
The InChIKey is GOZFRAZFVAWGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS.C17H17NO2S.C15H13NOS/c1-21-17-11-10-14(12-15(17)13-6-2-3-7-13)19-20-16-8-4-5-9-18(16)22-19;1-11(2)20-15-10-12(8-9-14(15)19-3)17-18-13-6-4-5-7-16(13)21-17;1-10-9-11(7-8-13(10)17-2)15-16-12-5-3-4-6-14(12)18-15/h4-5,8-13H,2-3,6-7H2,1H3;4-11H,1-3H3;3-9H,1-2H3.
What are the key properties of 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole?
2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole has a molecular weight of 864.17 g/mol, XLogP of 14.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-4-methoxyphenyl)-1,3-benzothiazole;2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole;2-(4-methoxy-3-propan-2-yloxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 142525659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).