(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide

C18H24N2OS — CID 55598803

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
SMILESCCCCN(CCCC)C(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C18H24N2OS/c1-3-5-13-20(14-6-4-2)18(21)12-11-17-19-15-9-7-8-10-16(15)22-17/h7-12H,3-6,13-14H2,1-2H3/b12-11+
InChIKeyXKQPGIVQDGXBRI-VAWYXSNFSA-N
MW316.47 g/mol
LogP4.74
Rot. Bonds8

About (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide (PubChem CID 55598803) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
PubChem CID55598803
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
SMILESCCCCN(CCCC)C(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C18H24N2OS/c1-3-5-13-20(14-6-4-2)18(21)12-11-17-19-15-9-7-8-10-16(15)22-17/h7-12H,3-6,13-14H2,1-2H3/b12-11+
InChIKeyXKQPGIVQDGXBRI-VAWYXSNFSA-N
XLogP4.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 55520338
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 134061546
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55982198
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598762
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
CID 76857537
(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
CID 55333731
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848239
(E)-3-(1,3-benzothiazol-2-yl)-N-benzyl-N-(3-methylphenyl)prop-2-enamide
CID 8895298
(E)-3-(1,3-benzothiazol-2-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047382
3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 76856979
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide (CID 55598803) is (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide is CCCCN(CCCC)C(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide?
The InChIKey is XKQPGIVQDGXBRI-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-3-5-13-20(14-6-4-2)18(21)12-11-17-19-15-9-7-8-10-16(15)22-17/h7-12H,3-6,13-14H2,1-2H3/b12-11+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide has a molecular weight of 316.47 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide is sourced from PubChem (CID 55598803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).