(E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide

C21H21N3O4S — CID 166629287

IUPAC(E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)c(OC)c1OC
InChIInChI=1S/C21H21N3O4S/c1-26-17-10-9-14(19(27-2)20(17)28-3)21-23-12-13(29-21)8-11-18(25)24-16-7-5-4-6-15(16)22/h4-12H,22H2,1-3H3,(H,24,25)/b11-8+
InChIKeyXFAXOUKCNXSBLM-DHZHZOJOSA-N
MW411.48 g/mol
LogP4.07
Rot. Bonds7

About (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide (PubChem CID 166629287) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide
PubChem CID166629287
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)c(OC)c1OC
InChIInChI=1S/C21H21N3O4S/c1-26-17-10-9-14(19(27-2)20(17)28-3)21-23-12-13(29-21)8-11-18(25)24-16-7-5-4-6-15(16)22/h4-12H,22H2,1-3H3,(H,24,25)/b11-8+
InChIKeyXFAXOUKCNXSBLM-DHZHZOJOSA-N
XLogP4.07
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide (CID 166629287) is (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide is COc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)c(OC)c1OC.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide?
The InChIKey is XFAXOUKCNXSBLM-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-26-17-10-9-14(19(27-2)20(17)28-3)21-23-12-13(29-21)8-11-18(25)24-16-7-5-4-6-15(16)22/h4-12H,22H2,1-3H3,(H,24,25)/b11-8+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide has a molecular weight of 411.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 166629287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).