(E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

C21H20N2O2S — CID 1113588

IUPAC(E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C)c3)s2)cc1
InChIInChI=1S/C21H20N2O2S/c1-15-4-3-5-17(12-15)13-19-14-22-21(26-19)23-20(24)11-8-16-6-9-18(25-2)10-7-16/h3-12,14H,13H2,1-2H3,(H,22,23,24)/b11-8+
InChIKeyNVAVHXBTUBZJJK-DHZHZOJOSA-N
MW364.47 g/mol
LogP4.70
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 1113588) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID1113588
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C)c3)s2)cc1
InChIInChI=1S/C21H20N2O2S/c1-15-4-3-5-17(12-15)13-19-14-22-21(26-19)23-20(24)11-8-16-6-9-18(25-2)10-7-16/h3-12,14H,13H2,1-2H3,(H,22,23,24)/b11-8+
InChIKeyNVAVHXBTUBZJJK-DHZHZOJOSA-N
XLogP4.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.70
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-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 1113588) is (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C)c3)s2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is NVAVHXBTUBZJJK-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-15-4-3-5-17(12-15)13-19-14-22-21(26-19)23-20(24)11-8-16-6-9-18(25-2)10-7-16/h3-12,14H,13H2,1-2H3,(H,22,23,24)/b11-8+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 364.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 1113588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).