(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide

C19H18N2O3S — CID 38283573

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C19H18N2O3S/c1-23-14-9-7-13(16(11-14)24-2)8-10-18(22)20-12-19-21-15-5-3-4-6-17(15)25-19/h3-11H,12H2,1-2H3,(H,20,22)/b10-8+
InChIKeyIICDKWZQVQOHGX-CSKARUKUSA-N
MW354.43 g/mol
LogP3.64
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 38283573) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID38283573
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C19H18N2O3S/c1-23-14-9-7-13(16(11-14)24-2)8-10-18(22)20-12-19-21-15-5-3-4-6-17(15)25-19/h3-11H,12H2,1-2H3,(H,20,22)/b10-8+
InChIKeyIICDKWZQVQOHGX-CSKARUKUSA-N
XLogP3.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 71897978
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108770775
1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949438
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9406199
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methoxybenzamide
CID 31100874
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55596614
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
N-(1,3-benzothiazol-2-ylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55338840

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 38283573) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2nc3ccccc3s2)c(OC)c1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is IICDKWZQVQOHGX-CSKARUKUSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-23-14-9-7-13(16(11-14)24-2)8-10-18(22)20-12-19-21-15-5-3-4-6-17(15)25-19/h3-11H,12H2,1-2H3,(H,20,22)/b10-8+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 354.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 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-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 38283573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).