(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide

C18H17BrN2O2S — CID 2123810

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(C(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2s1
InChIInChI=1S/C18H17BrN2O2S/c1-12(2)11-21(17(22)10-8-13-7-9-16(19)23-13)18-20-14-5-3-4-6-15(14)24-18/h3-10,12H,11H2,1-2H3/b10-8+
InChIKeyFYCAUJMFTQTMCV-CSKARUKUSA-N
MW405.32 g/mol
LogP5.35
Rot. Bonds5

About (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 2123810) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID2123810
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(C(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2s1
InChIInChI=1S/C18H17BrN2O2S/c1-12(2)11-21(17(22)10-8-13-7-9-16(19)23-13)18-20-14-5-3-4-6-15(14)24-18/h3-10,12H,11H2,1-2H3/b10-8+
InChIKeyFYCAUJMFTQTMCV-CSKARUKUSA-N
XLogP5.35
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46817414
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 8894169
N-(1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-methylpropyl)-1,2-oxazole-4-carboxamide
CID 24817803
3-(5-bromofuran-2-yl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940066
N-(1,3-benzothiazol-2-yl)-3,4-dichloro-N-(2-methylpropyl)benzamide
CID 7948646
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
CID 7733341
N-(1,3-benzothiazol-2-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 2479771
3-(5-bromofuran-2-yl)-N,N-diethylprop-2-enamide
CID 76872023
N-(1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3655810
(E)-N-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 2604276
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41027086
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74906921

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide (CID 2123810) is (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CN(C(=O)/C=C/c1ccc(Br)o1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is FYCAUJMFTQTMCV-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12(2)11-21(17(22)10-8-13-7-9-16(19)23-13)18-20-14-5-3-4-6-15(14)24-18/h3-10,12H,11H2,1-2H3/b10-8+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 405.32 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(5-bromofuran-2-yl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 2123810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).