(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide

C18H16N2OS — CID 7670126

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H16N2OS/c1-20(18(21)12-11-14-7-3-2-4-8-14)13-17-19-15-9-5-6-10-16(15)22-17/h2-12H,13H2,1H3/b12-11+
InChIKeySFBDEEBHFSBMJP-VAWYXSNFSA-N
MW308.41 g/mol
LogP3.97
Rot. Bonds4

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide (PubChem CID 7670126) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
PubChem CID7670126
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H16N2OS/c1-20(18(21)12-11-14-7-3-2-4-8-14)13-17-19-15-9-5-6-10-16(15)22-17/h2-12H,13H2,1H3/b12-11+
InChIKeySFBDEEBHFSBMJP-VAWYXSNFSA-N
XLogP3.97
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.97
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

(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 26419063
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9393295
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide
CID 9392949
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 26419183
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide (CID 7670126) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide is CN(Cc1nc2ccccc2s1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide?
The InChIKey is SFBDEEBHFSBMJP-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-20(18(21)12-11-14-7-3-2-4-8-14)13-17-19-15-9-5-6-10-16(15)22-17/h2-12H,13H2,1H3/b12-11+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide has a molecular weight of 308.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 7670126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).