4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol

C30H29FN2OS — CID 123207334

IUPAC4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol
SMILESCc1cc(C/N=C2/C=C(c3ccc4ncsc4c3)C(c3ccc(F)c(C)c3)CCCC2)ccc1O
InChIInChI=1S/C30H29FN2OS/c1-19-14-22(8-10-27(19)31)25-6-4-3-5-24(32-17-21-7-12-29(34)20(2)13-21)16-26(25)23-9-11-28-30(15-23)35-18-33-28/h7-16,18,25,34H,3-6,17H2,1-2H3/b26-16?,32-24+
InChIKeyNNKHHWKJQLJWDE-JOVOLCHISA-N
MW484.64 g/mol
LogP8.14
Rot. Bonds4

About 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol

4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol (PubChem CID 123207334) has the molecular formula C30H29FN2OS and a molecular weight of 484.64 g/mol. Its IUPAC name is 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol.

Molecular Properties

Compound Name4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol
PubChem CID123207334
Molecular FormulaC30H29FN2OS
Molecular Weight484.64 g/mol
Exact Mass484.20
IUPAC Name4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol
SMILESCc1cc(C/N=C2/C=C(c3ccc4ncsc4c3)C(c3ccc(F)c(C)c3)CCCC2)ccc1O
InChIInChI=1S/C30H29FN2OS/c1-19-14-22(8-10-27(19)31)25-6-4-3-5-24(32-17-21-7-12-29(34)20(2)13-21)16-26(25)23-9-11-28-30(15-23)35-18-33-28/h7-16,18,25,34H,3-6,17H2,1-2H3/b26-16?,32-24+
InChIKeyNNKHHWKJQLJWDE-JOVOLCHISA-N
XLogP8.14
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
Alpha-(4-(6-methyl-2-benzothiazolyl)phenylimino)-O-cresol
CID 320585
4-(1,3-Benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol
CID 135971347
4-(1,3-Benzothiazol-2-yl)-2-(piperidin-1-ylmethyl)phenol
CID 136049441
4-[(4-Fluorophenyl)-piperidin-1-ylmethyl]-1,3-benzothiazol-5-ol
CID 162674642
4-[4-Benzothiazol-2-yl-2-(4-hydroxyphenyl)butan-2-yl]phenol
CID 234772
6-Ethyl-2-(4-hydroxyphenyl)benzothiazole
CID 405004
2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
CID 138753339
2-[(E)-{[4-(1,3-Benzothiazol-2-YL)phenyl]imino}methyl]phenol
CID 402449
2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
CID 164614591
2-[(E)-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenol
CID 136239355
Phenol, 4-[(2-benzothiazolylthio)methyl]-2,6-bis(1,1-dimethylethyl)-
CID 3914135

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol?
The IUPAC name of 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol (CID 123207334) is 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol.
What is the SMILES notation for 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol?
The canonical SMILES for 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol is Cc1cc(C/N=C2/C=C(c3ccc4ncsc4c3)C(c3ccc(F)c(C)c3)CCCC2)ccc1O.
What is the InChIKey of 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol?
The InChIKey is NNKHHWKJQLJWDE-JOVOLCHISA-N. The full InChI is InChI=1S/C30H29FN2OS/c1-19-14-22(8-10-27(19)31)25-6-4-3-5-24(32-17-21-7-12-29(34)20(2)13-21)16-26(25)23-9-11-28-30(15-23)35-18-33-28/h7-16,18,25,34H,3-6,17H2,1-2H3/b26-16?,32-24+.
What are the key properties of 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol?
4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol has a molecular weight of 484.64 g/mol, XLogP of 8.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol is sourced from PubChem (CID 123207334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).