(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide

C22H19N3O4S — CID 84561137

IUPAC(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cc(C)c(/C=C/C(=O)Nc2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)c(C)c1
InChIInChI=1S/C22H19N3O4S/c1-12-8-15(28-3)9-13(2)16(12)5-7-20(26)25-21-23-18(11-30-21)14-4-6-17-19(10-14)29-22(27)24-17/h4-11H,1-3H3,(H,24,27)(H,23,25,26)/b7-5+
InChIKeyCDMWXSYOQGXORG-FNORWQNLSA-N
MW421.48 g/mol
LogP4.52
Rot. Bonds5

About (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 84561137) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID84561137
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cc(C)c(/C=C/C(=O)Nc2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)c(C)c1
InChIInChI=1S/C22H19N3O4S/c1-12-8-15(28-3)9-13(2)16(12)5-7-20(26)25-21-23-18(11-30-21)14-4-6-17-19(10-14)29-22(27)24-17/h4-11H,1-3H3,(H,24,27)(H,23,25,26)/b7-5+
InChIKeyCDMWXSYOQGXORG-FNORWQNLSA-N
XLogP4.52
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 39072446
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
6-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 84567419
(E)-3-(3,5-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 25208412
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4142769
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 8511397
6-(2-amino-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 22693688
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 39072452
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 9094671
3-methoxy-N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 110351076

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide (CID 84561137) is (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(C)c(/C=C/C(=O)Nc2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)c(C)c1.
What is the InChIKey of (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is CDMWXSYOQGXORG-FNORWQNLSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-12-8-15(28-3)9-13(2)16(12)5-7-20(26)25-21-23-18(11-30-21)14-4-6-17-19(10-14)29-22(27)24-17/h4-11H,1-3H3,(H,24,27)(H,23,25,26)/b7-5+.
What are the key properties of (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 421.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 84561137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).