(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C18H16N2O2S — CID 716891

IUPAC(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C18H16N2O2S/c1-12-6-5-9-15-17(12)20-18(23-15)19-16(21)11-10-13-7-3-4-8-14(13)22-2/h3-11H,1-2H3,(H,19,20,21)/b11-10+
InChIKeyCWNNQCSZPOLGKD-ZHACJKMWSA-N
MW324.41 g/mol
LogP4.27
Rot. Bonds4

About (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 716891) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID716891
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc2c(C)cccc2s1
InChIInChI=1S/C18H16N2O2S/c1-12-6-5-9-15-17(12)20-18(23-15)19-16(21)11-10-13-7-3-4-8-14(13)22-2/h3-11H,1-2H3,(H,19,20,21)/b11-10+
InChIKeyCWNNQCSZPOLGKD-ZHACJKMWSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 716891) is (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1nc2c(C)cccc2s1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is CWNNQCSZPOLGKD-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-6-5-9-15-17(12)20-18(23-15)19-16(21)11-10-13-7-3-4-8-14(13)22-2/h3-11H,1-2H3,(H,19,20,21)/b11-10+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 324.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 716891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).