N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

C18H24N2OS — CID 40997012

IUPACN-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCC)sc2cc(CCCC)ccc21
InChIInChI=1S/C18H24N2OS/c1-4-7-9-14-10-11-15-16(13-14)22-18(20(15)12-6-3)19-17(21)8-5-2/h6,10-11,13H,3-5,7-9,12H2,1-2H3/b19-18-
InChIKeyUWOKBAVCIDTVSO-HNENSFHCSA-N
MW316.47 g/mol
LogP4.46
Rot. Bonds7

About N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 40997012) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID40997012
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC NameN-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCC)sc2cc(CCCC)ccc21
InChIInChI=1S/C18H24N2OS/c1-4-7-9-14-10-11-15-16(13-14)22-18(20(15)12-6-3)19-17(21)8-5-2/h6,10-11,13H,3-5,7-9,12H2,1-2H3/b19-18-
InChIKeyUWOKBAVCIDTVSO-HNENSFHCSA-N
XLogP4.46
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4216620
N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 40996660
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045488
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944885
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40996912
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
CID 121055362
4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055376

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (CID 40997012) is N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCC)sc2cc(CCCC)ccc21.
What is the InChIKey of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is UWOKBAVCIDTVSO-HNENSFHCSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-4-7-9-14-10-11-15-16(13-14)22-18(20(15)12-6-3)19-17(21)8-5-2/h6,10-11,13H,3-5,7-9,12H2,1-2H3/b19-18-.
What are the key properties of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 316.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 40997012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).