(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C28H24N4O3S — CID 2547715

IUPAC(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nc3c(C)cccc3s2)cc1OC
InChIInChI=1S/C28H24N4O3S/c1-18-8-7-11-24-26(18)30-28(36-24)29-25(33)15-13-20-17-32(21-9-5-4-6-10-21)31-27(20)19-12-14-22(34-2)23(16-19)35-3/h4-17H,1-3H3,(H,29,30,33)/b15-13+
InChIKeyNHWCAJCOCJQAAV-FYWRMAATSA-N
MW496.59 g/mol
LogP6.13
Rot. Bonds7

About (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 2547715) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID2547715
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nc3c(C)cccc3s2)cc1OC
InChIInChI=1S/C28H24N4O3S/c1-18-8-7-11-24-26(18)30-28(36-24)29-25(33)15-13-20-17-32(21-9-5-4-6-10-21)31-27(20)19-12-14-22(34-2)23(16-19)35-3/h4-17H,1-3H3,(H,29,30,33)/b15-13+
InChIKeyNHWCAJCOCJQAAV-FYWRMAATSA-N
XLogP6.13
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 2547715) is (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nc3c(C)cccc3s2)cc1OC.
What is the InChIKey of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is NHWCAJCOCJQAAV-FYWRMAATSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-18-8-7-11-24-26(18)30-28(36-24)29-25(33)15-13-20-17-32(21-9-5-4-6-10-21)31-27(20)19-12-14-22(34-2)23(16-19)35-3/h4-17H,1-3H3,(H,29,30,33)/b15-13+.
What are the key properties of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 496.59 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2547715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).