2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole

C29H37F6NO2S2 — CID 170156274

IUPAC2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole
SMILESCOCOC(CCCC(C)[C@H]1CC[C@H]2/C(=C/CSc3nc4ccccc4s3)CCC[C@]12C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H37F6NO2S2/c1-19(8-6-16-27(28(30,31)32,29(33,34)35)38-18-37-3)21-12-13-22-20(9-7-15-26(21,22)2)14-17-39-25-36-23-10-4-5-11-24(23)40-25/h4-5,10-11,14,19,21-22H,6-9,12-13,15-18H2,1-3H3/b20-14+/t19?,21-,22+,26-/m1/s1
InChIKeyKUQIYGMQBRBKFQ-VZXXSDIYSA-N
MW609.74 g/mol
LogP9.82
Rot. Bonds11

About 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole

2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole (PubChem CID 170156274) has the molecular formula C29H37F6NO2S2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole
PubChem CID170156274
Molecular FormulaC29H37F6NO2S2
Molecular Weight609.74 g/mol
Exact Mass609.22
IUPAC Name2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole
SMILESCOCOC(CCCC(C)[C@H]1CC[C@H]2/C(=C/CSc3nc4ccccc4s3)CCC[C@]12C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H37F6NO2S2/c1-19(8-6-16-27(28(30,31)32,29(33,34)35)38-18-37-3)21-12-13-22-20(9-7-15-26(21,22)2)14-17-39-25-36-23-10-4-5-11-24(23)40-25/h4-5,10-11,14,19,21-22H,6-9,12-13,15-18H2,1-3H3/b20-14+/t19?,21-,22+,26-/m1/s1
InChIKeyKUQIYGMQBRBKFQ-VZXXSDIYSA-N
XLogP9.82
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane
CID 161302507
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 123575693
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-(tetrazol-1-yl)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 163935555
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(6R)-6-[(3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
CID 166991102
(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 162171235
(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 59761068
ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 174105777
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
(2S,5R)-5-[(4R)-4-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-5-methyl-2-phenyl-1,3-dioxolan-4-one
CID 57174401
(1R,3aR,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 174105723

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole (CID 170156274) is 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole is COCOC(CCCC(C)[C@H]1CC[C@H]2/C(=C/CSc3nc4ccccc4s3)CCC[C@]12C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole?
The InChIKey is KUQIYGMQBRBKFQ-VZXXSDIYSA-N. The full InChI is InChI=1S/C29H37F6NO2S2/c1-19(8-6-16-27(28(30,31)32,29(33,34)35)38-18-37-3)21-12-13-22-20(9-7-15-26(21,22)2)14-17-39-25-36-23-10-4-5-11-24(23)40-25/h4-5,10-11,14,19,21-22H,6-9,12-13,15-18H2,1-3H3/b20-14+/t19?,21-,22+,26-/m1/s1.
What are the key properties of 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole?
2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole has a molecular weight of 609.74 g/mol, XLogP of 9.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(methoxymethoxy)-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 170156274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).