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

C17H14N2O2S — CID 746959

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H14N2O2S/c1-21-14-8-4-2-6-12(14)10-11-16(20)19-17-18-13-7-3-5-9-15(13)22-17/h2-11H,1H3,(H,18,19,20)/b11-10+
InChIKeyATCHYLKLKIVCBF-ZHACJKMWSA-N
MW310.38 g/mol
LogP3.96
Rot. Bonds4

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

(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 746959) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID746959
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H14N2O2S/c1-21-14-8-4-2-6-12(14)10-11-16(20)19-17-18-13-7-3-5-9-15(13)22-17/h2-11H,1H3,(H,18,19,20)/b11-10+
InChIKeyATCHYLKLKIVCBF-ZHACJKMWSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 716891
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(2-methoxyphenyl)prop-2-enamide
CID 2449449
(Z)-N-(1,3-benzothiazol-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 92898547
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
(E)-3-(2-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1182206
(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16604814
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 732578
(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide (CID 746959) is (E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is ATCHYLKLKIVCBF-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-21-14-8-4-2-6-12(14)10-11-16(20)19-17-18-13-7-3-5-9-15(13)22-17/h2-11H,1H3,(H,18,19,20)/b11-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 310.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 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-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 746959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).