1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol

C29H30N2OS2 — CID 141165930

IUPAC1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol
SMILESC=C(CCC)C1(c2nc3ccccc3s2)C(C)=C(C)C(C)=C(C)C1(O)c1nc2ccccc2s1
InChIInChI=1S/C29H30N2OS2/c1-7-12-17(2)28(26-30-22-13-8-10-15-24(22)33-26)20(5)18(3)19(4)21(6)29(28,32)27-31-23-14-9-11-16-25(23)34-27/h8-11,13-16,32H,2,7,12H2,1,3-6H3
InChIKeyRNWZIOUNGCZPSF-UHFFFAOYSA-N
MW486.71 g/mol
LogP8.07
Rot. Bonds5

About 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol

1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol (PubChem CID 141165930) has the molecular formula C29H30N2OS2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol
PubChem CID141165930
Molecular FormulaC29H30N2OS2
Molecular Weight486.71 g/mol
Exact Mass486.18
IUPAC Name1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol
SMILESC=C(CCC)C1(c2nc3ccccc3s2)C(C)=C(C)C(C)=C(C)C1(O)c1nc2ccccc2s1
InChIInChI=1S/C29H30N2OS2/c1-7-12-17(2)28(26-30-22-13-8-10-15-24(22)33-26)20(5)18(3)19(4)21(6)29(28,32)27-31-23-14-9-11-16-25(23)34-27/h8-11,13-16,32H,2,7,12H2,1,3-6H3
InChIKeyRNWZIOUNGCZPSF-UHFFFAOYSA-N
XLogP8.07
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol 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

1-(1,3-benzothiazol-2-yl)-4-methylidenecyclohexa-2,5-dien-1-ol
CID 58759766
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
CID 68800497
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
N-(1,3-benzothiazol-2-yl)-3-[butyl(methyl)amino]propanamide
CID 108806837
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol (CID 141165930) is 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol is C=C(CCC)C1(c2nc3ccccc3s2)C(C)=C(C)C(C)=C(C)C1(O)c1nc2ccccc2s1.
What is the InChIKey of 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol?
The InChIKey is RNWZIOUNGCZPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2OS2/c1-7-12-17(2)28(26-30-22-13-8-10-15-24(22)33-26)20(5)18(3)19(4)21(6)29(28,32)27-31-23-14-9-11-16-25(23)34-27/h8-11,13-16,32H,2,7,12H2,1,3-6H3.
What are the key properties of 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol?
1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol has a molecular weight of 486.71 g/mol, XLogP of 8.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(1,3-benzothiazol-2-yl)-2,3,4,5-tetramethyl-6-pent-1-en-2-ylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 141165930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).