N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide

C24H26N2O2S — CID 91530914

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide
SMILESCC=CC(=CCC)CCc1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C24H26N2O2S/c1-4-6-17(7-5-2)8-9-18-10-12-19(13-11-18)23(27)26-24-25-21-15-14-20(28-3)16-22(21)29-24/h4,6-7,10-16H,5,8-9H2,1-3H3,(H,25,26,27)
InChIKeyLJADINRJMHCPER-UHFFFAOYSA-N
MW406.55 g/mol
LogP6.40
Rot. Bonds8

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide (PubChem CID 91530914) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide
PubChem CID91530914
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide
SMILESCC=CC(=CCC)CCc1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C24H26N2O2S/c1-4-6-17(7-5-2)8-9-18-10-12-19(13-11-18)23(27)26-24-25-21-15-14-20(28-3)16-22(21)29-24/h4,6-7,10-16H,5,8-9H2,1-3H3,(H,25,26,27)
InChIKeyLJADINRJMHCPER-UHFFFAOYSA-N
XLogP6.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
4-(5-ethyl-2-pyridinyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 3456818
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-pyrrol-1-ylbenzamide
CID 24564408
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
1-ethyl-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 115603712
N-(6-methoxy-1,3-benzothiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 18147913
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
6-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 17395023

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide (CID 91530914) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide is CC=CC(=CCC)CCc1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide?
The InChIKey is LJADINRJMHCPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-4-6-17(7-5-2)8-9-18-10-12-19(13-11-18)23(27)26-24-25-21-15-14-20(28-3)16-22(21)29-24/h4,6-7,10-16H,5,8-9H2,1-3H3,(H,25,26,27).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide has a molecular weight of 406.55 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(3-prop-1-enylhex-3-enyl)benzamide is sourced from PubChem (CID 91530914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).