N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide

C37H40N2O2S2 — CID 124529818

IUPACN-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C37H40N2O2S2/c1-2-3-4-5-6-7-8-15-26-41-32-23-20-30(21-24-32)36(40)38-31-22-25-33-34(27-31)42-37(39-33)43-35(28-16-11-9-12-17-28)29-18-13-10-14-19-29/h9-14,16-25,27,35H,2-8,15,26H2,1H3,(H,38,40)
InChIKeyUFNBEAPSFTUSOY-UHFFFAOYSA-N
MW608.87 g/mol
LogP10.95
Rot. Bonds16

About N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide

N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide (PubChem CID 124529818) has the molecular formula C37H40N2O2S2 and a molecular weight of 608.87 g/mol. Its IUPAC name is N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide.

Molecular Properties

Compound NameN-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide
PubChem CID124529818
Molecular FormulaC37H40N2O2S2
Molecular Weight608.87 g/mol
Exact Mass608.25
IUPAC NameN-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C37H40N2O2S2/c1-2-3-4-5-6-7-8-15-26-41-32-23-20-30(21-24-32)36(40)38-31-22-25-33-34(27-31)42-37(39-33)43-35(28-16-11-9-12-17-28)29-18-13-10-14-19-29/h9-14,16-25,27,35H,2-8,15,26H2,1H3,(H,38,40)
InChIKeyUFNBEAPSFTUSOY-UHFFFAOYSA-N
XLogP10.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529600
4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529326
N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 980132
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279
N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-butoxybenzamide
CID 3619040
4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23877966
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848

Frequently Asked Questions

What is the IUPAC name of N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide?
The IUPAC name of N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide (CID 124529818) is N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide.
What is the SMILES notation for N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide?
The canonical SMILES for N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide is CCCCCCCCCCOc1ccc(C(=O)Nc2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1.
What is the InChIKey of N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide?
The InChIKey is UFNBEAPSFTUSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O2S2/c1-2-3-4-5-6-7-8-15-26-41-32-23-20-30(21-24-32)36(40)38-31-22-25-33-34(27-31)42-37(39-33)43-35(28-16-11-9-12-17-28)29-18-13-10-14-19-29/h9-14,16-25,27,35H,2-8,15,26H2,1H3,(H,38,40).
What are the key properties of N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide?
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide has a molecular weight of 608.87 g/mol, XLogP of 10.95, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide is sourced from PubChem (CID 124529818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).