2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole

C22H27NO2S2 — CID 177250694

IUPAC2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CCS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H27NO2S2/c1-16(11-12-18-17(2)8-7-14-22(18,3)4)13-15-27(24,25)21-23-19-9-5-6-10-20(19)26-21/h5-6,9-13H,7-8,14-15H2,1-4H3
InChIKeyYZZFTCVYXREHHM-UHFFFAOYSA-N
MW401.60 g/mol
LogP6.10
Rot. Bonds5

About 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole

2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole (PubChem CID 177250694) has the molecular formula C22H27NO2S2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole
PubChem CID177250694
Molecular FormulaC22H27NO2S2
Molecular Weight401.60 g/mol
Exact Mass401.15
IUPAC Name2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CCS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H27NO2S2/c1-16(11-12-18-17(2)8-7-14-22(18,3)4)13-15-27(24,25)21-23-19-9-5-6-10-20(19)26-21/h5-6,9-13H,7-8,14-15H2,1-4H3
InChIKeyYZZFTCVYXREHHM-UHFFFAOYSA-N
XLogP6.10
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene
CID 85371560
[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene
CID 140698386
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
3-methyl-5-[2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]penta-2,4-dienoic acid
CID 54540162
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
N-(hydroxymethyl)-2-[(1E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
CID 88703998
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
CID 59086530

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole (CID 177250694) is 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole is CC(C=CC1=C(C)CCCC1(C)C)=CCS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole?
The InChIKey is YZZFTCVYXREHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S2/c1-16(11-12-18-17(2)8-7-14-22(18,3)4)13-15-27(24,25)21-23-19-9-5-6-10-20(19)26-21/h5-6,9-13H,7-8,14-15H2,1-4H3.
What are the key properties of 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole?
2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole has a molecular weight of 401.60 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 177250694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).