(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide

C19H15N3O2S — CID 26419203

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C19H15N3O2S/c1-22(12-18-21-14-7-3-5-9-16(14)25-18)19(23)11-10-17-20-13-6-2-4-8-15(13)24-17/h2-11H,12H2,1H3/b11-10+
InChIKeyQPVBYYJRZTVZHS-ZHACJKMWSA-N
MW349.42 g/mol
LogP4.11
Rot. Bonds4

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide (PubChem CID 26419203) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
PubChem CID26419203
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C19H15N3O2S/c1-22(12-18-21-14-7-3-5-9-16(14)25-18)19(23)11-10-17-20-13-6-2-4-8-15(13)24-17/h2-11H,12H2,1H3/b11-10+
InChIKeyQPVBYYJRZTVZHS-ZHACJKMWSA-N
XLogP4.11
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
CID 7670126
(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 32544769
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide
CID 9392949
(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 26419063
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
CID 38224728
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392
(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 26980460

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide (CID 26419203) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide is CN(Cc1nc2ccccc2s1)C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide?
The InChIKey is QPVBYYJRZTVZHS-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-22(12-18-21-14-7-3-5-9-16(14)25-18)19(23)11-10-17-20-13-6-2-4-8-15(13)24-17/h2-11H,12H2,1H3/b11-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide has a molecular weight of 349.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 26419203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).