2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole

C33H38N2S2 — CID 159641452

IUPAC2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1ccc2sc(C3CCCCC3)nc2c1.Cc1ccc(-c2nc3cc(C(C)C)ccc3s2)cc1
InChIInChI=1S/C17H17NS.C16H21NS/c1-11(2)14-8-9-16-15(10-14)18-17(19-16)13-6-4-12(3)5-7-13;1-11(2)13-8-9-15-14(10-13)17-16(18-15)12-6-4-3-5-7-12/h4-11H,1-3H3;8-12H,3-7H2,1-2H3
InChIKeyMQKDPQJDERENLP-UHFFFAOYSA-N
MW526.82 g/mol
LogP10.86
Rot. Bonds4

About 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole

2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole (PubChem CID 159641452) has the molecular formula C33H38N2S2 and a molecular weight of 526.82 g/mol. Its IUPAC name is 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole
PubChem CID159641452
Molecular FormulaC33H38N2S2
Molecular Weight526.82 g/mol
Exact Mass526.25
IUPAC Name2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1ccc2sc(C3CCCCC3)nc2c1.Cc1ccc(-c2nc3cc(C(C)C)ccc3s2)cc1
InChIInChI=1S/C17H17NS.C16H21NS/c1-11(2)14-8-9-16-15(10-14)18-17(19-16)13-6-4-12(3)5-7-13;1-11(2)13-8-9-15-14(10-13)17-16(18-15)12-6-4-3-5-7-12/h4-11H,1-3H3;8-12H,3-7H2,1-2H3
InChIKeyMQKDPQJDERENLP-UHFFFAOYSA-N
XLogP10.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-bis(4-propan-2-ylphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 17325445
(2R)-2-[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]propanoic acid
CID 125494301
2-(2-cyclopropyl-1,3-benzothiazol-5-yl)propan-1-amine
CID 84696103
2-cyclohexyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1,3-benzothiazole
CID 166963509
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
1-(2-cyclobutyl-1,3-benzothiazol-5-yl)-N-methylmethanamine
CID 84696106
2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-5-propan-2-yl-1,3-benzoxazole
CID 108772807
6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 22892825
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
CID 174477252
CID 174477252
(3aR,7aS)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2301112
methyl 6-bromo-2-cyclohexyl-1,3-benzothiazole-5-carboxylate
CID 156794818

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole (CID 159641452) is 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole is CC(C)c1ccc2sc(C3CCCCC3)nc2c1.Cc1ccc(-c2nc3cc(C(C)C)ccc3s2)cc1.
What is the InChIKey of 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole?
The InChIKey is MQKDPQJDERENLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS.C16H21NS/c1-11(2)14-8-9-16-15(10-14)18-17(19-16)13-6-4-12(3)5-7-13;1-11(2)13-8-9-15-14(10-13)17-16(18-15)12-6-4-3-5-7-12/h4-11H,1-3H3;8-12H,3-7H2,1-2H3.
What are the key properties of 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole?
2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole has a molecular weight of 526.82 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-propan-2-yl-1,3-benzothiazole;2-(4-methylphenyl)-5-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 159641452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).