2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole

C26H37NS2 — CID 100937569

IUPAC2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](Sc3nc4ccccc4s3)CCC[C@]12C
InChIInChI=1S/C26H37NS2/c1-17(2)18(3)12-13-19(4)20-14-15-21-23(11-8-16-26(20,21)5)28-25-27-22-9-6-7-10-24(22)29-25/h6-7,9-10,12-13,17-21,23H,8,11,14-16H2,1-5H3/b13-12+/t18-,19+,20+,21-,23-,26+/m0/s1
InChIKeyFILCJMOJUCKWOI-AOMRYEQWSA-N
MW427.72 g/mol
LogP8.46
Rot. Bonds6

About 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole

2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole (PubChem CID 100937569) has the molecular formula C26H37NS2 and a molecular weight of 427.72 g/mol. Its IUPAC name is 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole
PubChem CID100937569
Molecular FormulaC26H37NS2
Molecular Weight427.72 g/mol
Exact Mass427.24
IUPAC Name2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](Sc3nc4ccccc4s3)CCC[C@]12C
InChIInChI=1S/C26H37NS2/c1-17(2)18(3)12-13-19(4)20-14-15-21-23(11-8-16-26(20,21)5)28-25-27-22-9-6-7-10-24(22)29-25/h6-7,9-10,12-13,17-21,23H,8,11,14-16H2,1-5H3/b13-12+/t18-,19+,20+,21-,23-,26+/m0/s1
InChIKeyFILCJMOJUCKWOI-AOMRYEQWSA-N
XLogP8.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.72
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]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

3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3520957
CID 166501014
CID 166501014
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635939
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine
CID 21441506
(8S,9S,10R,13R,14S,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70903416
(9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 141425030
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5283660
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 550570

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole (CID 100937569) is 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](Sc3nc4ccccc4s3)CCC[C@]12C.
What is the InChIKey of 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole?
The InChIKey is FILCJMOJUCKWOI-AOMRYEQWSA-N. The full InChI is InChI=1S/C26H37NS2/c1-17(2)18(3)12-13-19(4)20-14-15-21-23(11-8-16-26(20,21)5)28-25-27-22-9-6-7-10-24(22)29-25/h6-7,9-10,12-13,17-21,23H,8,11,14-16H2,1-5H3/b13-12+/t18-,19+,20+,21-,23-,26+/m0/s1.
What are the key properties of 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole?
2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole has a molecular weight of 427.72 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 100937569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).